 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Cis_Neu_CuCl.com
 Output=ala_RS_Cis_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-7621.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=      7623.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul  1 09:57:49 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------
 Ala_RS_Cis_Neu_CuCl
 -------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.70071  -0.34806  -0.97744 
 C                     2.88129   0.25765   0.40216 
 C                     3.91044   1.38015   0.46263 
 H                     3.94215   1.77022   1.47393 
 H                     3.65533   2.18902  -0.21509 
 H                     4.91135   1.02933   0.22983 
 N                     1.55502   0.6686    0.88048 
 H                     3.216    -0.57053   1.02412 
 H                     1.40078   1.66395   0.73984 
 H                     1.48441   0.50324   1.87365 
 O                     3.74253  -0.59274  -1.72148 
 H                     4.57227  -0.31544  -1.32755 
 O                     1.59885  -0.65519  -1.39908 
 Cu                    0.06559  -0.2915   -0.11523 
 Cl                    0.05345  -2.41112   1.13682 
 C                    -2.41493  -0.3002   -1.31201 
 C                    -2.74551   0.49571  -0.07362 
 C                    -3.56551   1.74288  -0.37861 
 H                    -3.01184   2.42639  -1.01599 
 H                    -3.80176   2.24763   0.55178 
 H                    -4.49253   1.47972  -0.87383 
 N                    -1.49108   0.77967   0.63476 
 H                    -3.33801  -0.1775    0.54297 
 H                    -1.23654   1.75923   0.56102 
 H                    -1.60047   0.55654   1.62069 
 O                    -3.4205   -0.53213  -2.10293 
 H                    -3.1509   -1.07601  -2.85127 
 O                    -1.29131  -0.72431  -1.54225 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14           1           1           1          16           1          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000
 Leave Link  101 at Thu Jul  1 09:57:49 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5175         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3034         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2191         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5241         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4686         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0885         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0844         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0857         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0859         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.017          calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0093         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0326         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9595         calculate D2E/DX2 analytically  !
 ! R14   R(13,14)                2.0326         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                2.4618         calculate D2E/DX2 analytically  !
 ! R16   R(14,22)                2.033          calculate D2E/DX2 analytically  !
 ! R17   R(14,28)                2.0162         calculate D2E/DX2 analytically  !
 ! R18   R(16,17)                1.5088         calculate D2E/DX2 analytically  !
 ! R19   R(16,26)                1.3002         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                1.2229         calculate D2E/DX2 analytically  !
 ! R21   R(17,18)                1.5234         calculate D2E/DX2 analytically  !
 ! R22   R(17,22)                1.4683         calculate D2E/DX2 analytically  !
 ! R23   R(17,23)                1.0883         calculate D2E/DX2 analytically  !
 ! R24   R(18,19)                1.0863         calculate D2E/DX2 analytically  !
 ! R25   R(18,20)                1.0845         calculate D2E/DX2 analytically  !
 ! R26   R(18,21)                1.0834         calculate D2E/DX2 analytically  !
 ! R27   R(22,24)                1.0148         calculate D2E/DX2 analytically  !
 ! R28   R(22,25)                1.0168         calculate D2E/DX2 analytically  !
 ! R29   R(26,27)                0.9636         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.9197         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.5033         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.5361         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              114.2303         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.4778         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.6183         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.0051         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.2731         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.7291         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.7648         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.4258         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              112.0846         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.7259         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              106.8104         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.8732         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              111.4569         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             109.7448         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             111.7176         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.6074         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             106.464          calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            110.694          calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.7418         calculate D2E/DX2 analytically  !
 ! A23   A(1,13,14)            114.7247         calculate D2E/DX2 analytically  !
 ! A24   A(7,14,13)             80.8617         calculate D2E/DX2 analytically  !
 ! A25   A(7,14,15)             99.2743         calculate D2E/DX2 analytically  !
 ! A26   A(7,14,22)             97.5555         calculate D2E/DX2 analytically  !
 ! A27   A(7,14,28)            160.2662         calculate D2E/DX2 analytically  !
 ! A28   A(13,14,15)            99.8403         calculate D2E/DX2 analytically  !
 ! A29   A(13,14,22)           154.8078         calculate D2E/DX2 analytically  !
 ! A30   A(13,14,28)            91.2723         calculate D2E/DX2 analytically  !
 ! A31   A(15,14,22)           105.2038         calculate D2E/DX2 analytically  !
 ! A32   A(15,14,28)            99.8939         calculate D2E/DX2 analytically  !
 ! A33   A(22,14,28)            81.888          calculate D2E/DX2 analytically  !
 ! A34   A(17,16,26)           115.0836         calculate D2E/DX2 analytically  !
 ! A35   A(17,16,28)           122.6032         calculate D2E/DX2 analytically  !
 ! A36   A(26,16,28)           122.2919         calculate D2E/DX2 analytically  !
 ! A37   A(16,17,18)           112.6732         calculate D2E/DX2 analytically  !
 ! A38   A(16,17,22)           108.1082         calculate D2E/DX2 analytically  !
 ! A39   A(16,17,23)           104.9511         calculate D2E/DX2 analytically  !
 ! A40   A(18,17,22)           113.4599         calculate D2E/DX2 analytically  !
 ! A41   A(18,17,23)           109.0739         calculate D2E/DX2 analytically  !
 ! A42   A(22,17,23)           108.1439         calculate D2E/DX2 analytically  !
 ! A43   A(17,18,19)           110.9921         calculate D2E/DX2 analytically  !
 ! A44   A(17,18,20)           109.0574         calculate D2E/DX2 analytically  !
 ! A45   A(17,18,21)           110.6835         calculate D2E/DX2 analytically  !
 ! A46   A(19,18,20)           108.7565         calculate D2E/DX2 analytically  !
 ! A47   A(19,18,21)           108.708          calculate D2E/DX2 analytically  !
 ! A48   A(20,18,21)           108.5887         calculate D2E/DX2 analytically  !
 ! A49   A(14,22,17)           111.9799         calculate D2E/DX2 analytically  !
 ! A50   A(14,22,24)           106.8421         calculate D2E/DX2 analytically  !
 ! A51   A(14,22,25)           108.9336         calculate D2E/DX2 analytically  !
 ! A52   A(17,22,24)           111.4637         calculate D2E/DX2 analytically  !
 ! A53   A(17,22,25)           109.4785         calculate D2E/DX2 analytically  !
 ! A54   A(24,22,25)           108.0161         calculate D2E/DX2 analytically  !
 ! A55   A(16,26,27)           110.8988         calculate D2E/DX2 analytically  !
 ! A56   A(14,28,16)           114.2475         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            42.4124         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           168.642          calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -77.0236         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -139.9473         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -13.7178         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           100.6166         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -2.8925         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         179.3977         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)           -0.0472         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)         177.6248         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            177.9833         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             58.145          calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -64.1463         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             54.6923         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -65.146          calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            172.5627         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            -65.237          calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)            174.9247         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)             52.6334         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)            -98.8791         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)           143.2581         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)            20.0897         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)             28.0721         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)           -89.7907         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)           147.0409         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)            148.8831         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)            31.0203         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)           -92.1481         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,14,13)          -16.7568         calculate D2E/DX2 analytically  !
 ! D30   D(2,7,14,15)           81.8194         calculate D2E/DX2 analytically  !
 ! D31   D(2,7,14,22)         -171.3398         calculate D2E/DX2 analytically  !
 ! D32   D(2,7,14,28)          -84.31           calculate D2E/DX2 analytically  !
 ! D33   D(9,7,14,13)          105.1335         calculate D2E/DX2 analytically  !
 ! D34   D(9,7,14,15)         -156.2903         calculate D2E/DX2 analytically  !
 ! D35   D(9,7,14,22)          -49.4495         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,14,28)           37.5802         calculate D2E/DX2 analytically  !
 ! D37   D(10,7,14,13)        -139.3847         calculate D2E/DX2 analytically  !
 ! D38   D(10,7,14,15)         -40.8086         calculate D2E/DX2 analytically  !
 ! D39   D(10,7,14,22)          66.0322         calculate D2E/DX2 analytically  !
 ! D40   D(10,7,14,28)         153.062          calculate D2E/DX2 analytically  !
 ! D41   D(1,13,14,7)            9.5843         calculate D2E/DX2 analytically  !
 ! D42   D(1,13,14,15)         -88.3344         calculate D2E/DX2 analytically  !
 ! D43   D(1,13,14,22)          97.9171         calculate D2E/DX2 analytically  !
 ! D44   D(1,13,14,28)         171.3957         calculate D2E/DX2 analytically  !
 ! D45   D(7,14,22,17)         169.7047         calculate D2E/DX2 analytically  !
 ! D46   D(7,14,22,24)          47.3974         calculate D2E/DX2 analytically  !
 ! D47   D(7,14,22,25)         -69.0562         calculate D2E/DX2 analytically  !
 ! D48   D(13,14,22,17)         85.1223         calculate D2E/DX2 analytically  !
 ! D49   D(13,14,22,24)        -37.1851         calculate D2E/DX2 analytically  !
 ! D50   D(13,14,22,25)       -153.6386         calculate D2E/DX2 analytically  !
 ! D51   D(15,14,22,17)        -88.4942         calculate D2E/DX2 analytically  !
 ! D52   D(15,14,22,24)        149.1985         calculate D2E/DX2 analytically  !
 ! D53   D(15,14,22,25)         32.745          calculate D2E/DX2 analytically  !
 ! D54   D(28,14,22,17)          9.6185         calculate D2E/DX2 analytically  !
 ! D55   D(28,14,22,24)       -112.6888         calculate D2E/DX2 analytically  !
 ! D56   D(28,14,22,25)        130.8576         calculate D2E/DX2 analytically  !
 ! D57   D(7,14,28,16)         -95.7194         calculate D2E/DX2 analytically  !
 ! D58   D(13,14,28,16)       -161.6047         calculate D2E/DX2 analytically  !
 ! D59   D(15,14,28,16)         98.177          calculate D2E/DX2 analytically  !
 ! D60   D(22,14,28,16)         -5.9482         calculate D2E/DX2 analytically  !
 ! D61   D(26,16,17,18)        -48.3436         calculate D2E/DX2 analytically  !
 ! D62   D(26,16,17,22)       -174.5393         calculate D2E/DX2 analytically  !
 ! D63   D(26,16,17,23)         70.2193         calculate D2E/DX2 analytically  !
 ! D64   D(28,16,17,18)        133.3004         calculate D2E/DX2 analytically  !
 ! D65   D(28,16,17,22)          7.1047         calculate D2E/DX2 analytically  !
 ! D66   D(28,16,17,23)       -108.1367         calculate D2E/DX2 analytically  !
 ! D67   D(17,16,26,27)       -177.459          calculate D2E/DX2 analytically  !
 ! D68   D(28,16,26,27)          0.9027         calculate D2E/DX2 analytically  !
 ! D69   D(17,16,28,14)          0.8583         calculate D2E/DX2 analytically  !
 ! D70   D(26,16,28,14)       -177.3803         calculate D2E/DX2 analytically  !
 ! D71   D(16,17,18,19)        -62.3752         calculate D2E/DX2 analytically  !
 ! D72   D(16,17,18,20)        177.8278         calculate D2E/DX2 analytically  !
 ! D73   D(16,17,18,21)         58.4272         calculate D2E/DX2 analytically  !
 ! D74   D(22,17,18,19)         60.8887         calculate D2E/DX2 analytically  !
 ! D75   D(22,17,18,20)        -58.9082         calculate D2E/DX2 analytically  !
 ! D76   D(22,17,18,21)       -178.3089         calculate D2E/DX2 analytically  !
 ! D77   D(23,17,18,19)       -178.4979         calculate D2E/DX2 analytically  !
 ! D78   D(23,17,18,20)         61.7051         calculate D2E/DX2 analytically  !
 ! D79   D(23,17,18,21)        -57.6955         calculate D2E/DX2 analytically  !
 ! D80   D(16,17,22,14)        -11.1173         calculate D2E/DX2 analytically  !
 ! D81   D(16,17,22,24)        108.5145         calculate D2E/DX2 analytically  !
 ! D82   D(16,17,22,25)       -132.0415         calculate D2E/DX2 analytically  !
 ! D83   D(18,17,22,14)       -136.8512         calculate D2E/DX2 analytically  !
 ! D84   D(18,17,22,24)        -17.2195         calculate D2E/DX2 analytically  !
 ! D85   D(18,17,22,25)        102.2246         calculate D2E/DX2 analytically  !
 ! D86   D(23,17,22,14)        102.0116         calculate D2E/DX2 analytically  !
 ! D87   D(23,17,22,24)       -138.3566         calculate D2E/DX2 analytically  !
 ! D88   D(23,17,22,25)        -18.9126         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    168 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 09:57:50 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.700710   -0.348060   -0.977440
      2          6           0        2.881290    0.257650    0.402160
      3          6           0        3.910440    1.380150    0.462630
      4          1           0        3.942150    1.770220    1.473930
      5          1           0        3.655330    2.189020   -0.215090
      6          1           0        4.911350    1.029330    0.229830
      7          7           0        1.555020    0.668600    0.880480
      8          1           0        3.216000   -0.570530    1.024120
      9          1           0        1.400780    1.663950    0.739840
     10          1           0        1.484410    0.503240    1.873650
     11          8           0        3.742530   -0.592740   -1.721480
     12          1           0        4.572270   -0.315440   -1.327550
     13          8           0        1.598850   -0.655190   -1.399080
     14         29           0        0.065590   -0.291500   -0.115230
     15         17           0        0.053450   -2.411120    1.136820
     16          6           0       -2.414930   -0.300200   -1.312010
     17          6           0       -2.745510    0.495710   -0.073620
     18          6           0       -3.565510    1.742880   -0.378610
     19          1           0       -3.011840    2.426390   -1.015990
     20          1           0       -3.801760    2.247630    0.551780
     21          1           0       -4.492530    1.479720   -0.873830
     22          7           0       -1.491080    0.779670    0.634760
     23          1           0       -3.338010   -0.177500    0.542970
     24          1           0       -1.236540    1.759230    0.561020
     25          1           0       -1.600470    0.556540    1.620690
     26          8           0       -3.420500   -0.532130   -2.102930
     27          1           0       -3.150900   -1.076010   -2.851270
     28          8           0       -1.291310   -0.724310   -1.542250
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517495   0.000000
     3  C    2.554204   1.524078   0.000000
     4  H    3.469510   2.135880   1.084384   0.000000
     5  H    2.815893   2.170328   1.085659   1.763646   0.000000
     6  H    2.870824   2.178608   1.085860   1.742427   1.766471
     7  N    2.407918   1.468558   2.495778   2.695207   2.814827
     8  H    2.078764   1.088461   2.145384   2.491733   3.056758
     9  H    2.947381   2.069690   2.540823   2.647403   2.504114
    10  H    3.214469   2.043739   2.940335   2.793833   3.452185
    11  O    1.303400   2.444329   2.948021   3.979205   3.164649
    12  H    1.904305   2.485909   2.552996   3.548988   2.889752
    13  O    1.219100   2.392153   3.598892   4.430334   3.704116
    14  Cu   2.773168   2.915034   4.232163   4.669458   4.364537
    15  Cl   3.966648   3.957112   5.450196   5.720073   5.996873
    16  C    5.126792   5.594598   6.781093   7.242967   6.651880
    17  C    5.584814   5.651895   6.735835   6.981696   6.622542
    18  C    6.632959   6.661587   7.531871   7.732891   7.236457
    19  H    6.350771   6.437668   7.155340   7.415405   6.719296
    20  H    7.166466   6.974637   7.761346   7.813221   7.496647
    21  H    7.422548   7.582534   8.509168   8.760148   8.205161
    22  N    4.630558   4.409561   5.437520   5.586178   5.403152
    23  H    6.229517   6.236095   7.414361   7.593486   7.421717
    24  H    4.723290   4.385944   5.161859   5.258551   4.971666
    25  H    5.105755   4.654065   5.691183   5.675843   5.801596
    26  O    6.226542   6.827282   7.998850   8.503138   7.812552
    27  H    6.187285   6.982175   8.177847   8.781784   7.995914
    28  O    4.049296   4.706970   5.958733   6.535222   5.892206
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437793   0.000000
     8  H    2.462653   2.077241   0.000000
     9  H    3.603742   1.017001   2.892877   0.000000
    10  H    3.837034   1.009315   2.207507   1.624736   0.000000
    11  O    2.793718   3.625793   2.795719   4.078546   4.384659
    12  H    2.085381   3.866203   2.726700   4.272053   4.522477
    13  O    4.057538   2.636425   2.914488   3.161111   3.473589
    14  Cu   5.034387   2.032642   3.361705   2.517471   2.569106
    15  Cl   6.021505   3.435855   3.660901   4.310346   3.329273
    16  C    7.603900   4.637466   6.102291   4.756849   5.098902
    17  C    7.681428   4.408487   6.154795   4.383859   4.656623
    18  C    8.528570   5.381376   7.301260   5.091286   5.666663
    19  H    8.141301   5.248108   7.206217   4.809934   5.680210
    20  H    8.803760   5.594325   7.577208   5.238556   5.721349
    21  H    9.479128   6.348888   8.199218   6.113017   6.650261
    22  N    6.420079   3.058012   4.912356   3.025863   3.234935
    23  H    8.343047   4.977102   6.583390   5.087812   5.048747
    24  H    6.199919   3.014023   5.046519   2.645092   3.271709
    25  H    6.675464   3.243083   4.982426   3.318095   3.095693
    26  O    8.792022   5.924381   7.336419   6.012391   6.398697
    27  H    8.884003   6.254223   7.470714   6.412585   6.804778
    28  O    6.684947   3.988911   5.189002   4.261346   4.569450
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959450   0.000000
    13  O    2.168688   2.993622   0.000000
    14  Cu   4.023763   4.666954   2.032591   0.000000
    15  Cl   5.008562   5.557403   3.449977   2.461822   0.000000
    16  C    6.177990   6.987234   4.030388   2.754149   4.067635
    17  C    6.781949   7.468615   4.685603   2.919540   4.212957
    18  C    7.788830   8.447522   5.784696   4.170487   5.713940
    19  H    7.431983   8.070528   5.558899   4.203436   6.118178
    20  H    8.375663   8.956874   6.434190   4.674236   6.075267
    21  H    8.534039   9.251976   6.476005   4.948652   6.312470
    22  N    5.901360   6.466385   3.967744   2.033006   3.580332
    23  H    7.445415   8.129600   5.326569   3.468532   4.104110
    24  H    5.960932   6.450831   4.208426   2.521577   4.403117
    25  H    6.406137   6.896027   4.563217   2.551146   3.431703
    26  O    7.173435   8.033215   5.069953   4.020159   5.108318
    27  H    7.002096   7.908701   4.984583   4.295018   5.287271
    28  O    5.038748   5.881738   2.894529   2.016157   3.439640
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508763   0.000000
    18  C    2.523736   1.523434   0.000000
    19  H    2.806817   2.164837   1.086273   0.000000
    20  H    3.447963   2.139162   1.084533   1.764605   0.000000
    21  H    2.770657   2.158863   1.083449   1.763189   1.760458
    22  N    2.410297   1.468343   2.501590   2.783770   2.738802
    23  H    2.075592   1.088325   2.142178   3.052374   2.469088
    24  H    3.022928   2.067907   2.511429   2.466527   2.611316
    25  H    3.161974   2.045850   3.044008   3.527093   2.974564
    26  O    1.300199   2.372797   2.858317   3.178251   3.862630
    27  H    1.874261   3.217139   3.772544   3.956564   4.801141
    28  O    1.222866   2.400004   3.551488   3.628234   4.418116
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.431416   0.000000
    23  H    2.467107   2.082246   0.000000
    24  H    3.569088   1.014774   2.857871   0.000000
    25  H    3.929237   1.016765   2.172404   1.643718   0.000000
    26  O    2.589879   3.597003   2.670834   4.137226   4.285214
    27  H    3.498856   4.283802   3.516134   4.831882   5.006743
    28  O    3.943646   2.653533   2.972562   3.254952   3.426419
                   26         27         28
    26  O    0.000000
    27  H    0.963588   0.000000
    28  O    2.210146   2.301152   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.516794    0.143890    0.953256
      2          6           0        2.808678   -0.542195   -0.368440
      3          6           0        3.807726   -1.688997   -0.270663
      4          1           0        3.922987   -2.135838   -1.251956
      5          1           0        3.468308   -2.452651    0.422363
      6          1           0        4.791791   -1.348076    0.036711
      7          7           0        1.522068   -0.949662   -0.947463
      8          1           0        3.222642    0.242088   -0.999535
      9          1           0        1.328063   -1.931858   -0.768732
     10          1           0        1.549073   -0.838787   -1.950306
     11          8           0        3.490922    0.406654    1.778412
     12          1           0        4.345880    0.089235    1.480356
     13          8           0        1.389241    0.498710    1.251470
     14         29           0       -0.026863    0.097810   -0.150441
     15         17           0        0.136236    2.143538   -1.510206
     16          6           0       -2.607111    0.229017    0.803732
     17          6           0       -2.842374   -0.627589   -0.415793
     18          6           0       -3.721247   -1.837067   -0.123222
     19          1           0       -3.248511   -2.495896    0.599589
     20          1           0       -3.883381   -2.387858   -1.043305
     21          1           0       -4.682869   -1.525906    0.267065
     22          7           0       -1.535565   -0.978783   -0.985832
     23          1           0       -3.355979    0.022992   -1.121062
     24          1           0       -1.316050   -1.958092   -0.835722
     25          1           0       -1.546243   -0.808972   -1.988260
     26          8           0       -3.675378    0.527359    1.482196
     27          1           0       -3.461979    1.106244    2.222368
     28          8           0       -1.498663    0.640214    1.116244
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8312143      0.3022229      0.2934233
 Leave Link  202 at Thu Jul  1 09:57:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.2856479937 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2211
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.30D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.15%
 GePol: Cavity surface area                          =    299.702 Ang**2
 GePol: Cavity volume                                =    307.113 Ang**3
 Leave Link  301 at Thu Jul  1 09:57:50 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.46D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.92D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   379   379   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 09:57:51 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 09:57:51 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04744025012    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul  1 09:57:53 2021, MaxMem=  4294967296 cpu:        30.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14665563.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2208.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.68D-15 for   1686    125.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    133.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.67D-13 for   1438   1400.
 E= -2745.47160365846    
 DIIS: error= 6.63D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.47160365846     IErMin= 1 ErrMin= 6.63D-02
 ErrMax= 6.63D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D+01 BMatP= 1.76D+01
 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.527 Goal=   None    Shift=    0.000
 Gap=     0.959 Goal=   None    Shift=    0.000
 GapD=    0.527 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.61D-01 MaxDP=4.28D+01              OVMax= 9.20D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.39D-01    CP:  1.72D+00
 E= -2746.26199641019     Delta-E=       -0.790392751731 Rises=F Damp=T
 DIIS: error= 3.21D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.26199641019     IErMin= 2 ErrMin= 3.21D-02
 ErrMax= 3.21D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D+00 BMatP= 1.76D+01
 IDIUse=3 WtCom= 6.79D-01 WtEn= 3.21D-01
 Coeff-Com:  0.246D+00 0.754D+00
 Coeff-En:   0.313D+00 0.687D+00
 Coeff:      0.268D+00 0.732D+00
 Gap=     0.487 Goal=   None    Shift=    0.000
 Gap=     0.057 Goal=   None    Shift=    0.000
 RMSDP=2.55D-01 MaxDP=3.92D+01 DE=-7.90D-01 OVMax= 9.67D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.59D-02    CP:  3.19D-01  1.33D-01
 E= -2747.46523811224     Delta-E=       -1.203241702044 Rises=F Damp=F
 DIIS: error= 1.43D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46523811224     IErMin= 3 ErrMin= 1.43D-02
 ErrMax= 1.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-01 BMatP= 2.88D+00
 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
 Coeff-Com:  0.142D+00-0.220D-01 0.880D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.121D+00-0.188D-01 0.897D+00
 Gap=     0.357 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.29D-02 MaxDP=3.90D+00 DE=-1.20D+00 OVMax= 1.95D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.05D-02    CP:  4.46D-01  1.12D-01  1.03D+00
 E= -2747.55701856545     Delta-E=       -0.091780453214 Rises=F Damp=F
 DIIS: error= 8.30D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55701856545     IErMin= 4 ErrMin= 8.30D-03
 ErrMax= 8.30D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 6.98D-01
 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.30D-02
 Coeff-Com:  0.437D-02-0.191D-01 0.361D+00 0.654D+00
 Coeff-En:   0.000D+00 0.000D+00 0.112D+00 0.888D+00
 Coeff:      0.400D-02-0.175D-01 0.340D+00 0.674D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.42D-03 MaxDP=1.17D+00 DE=-9.18D-02 OVMax= 3.71D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.76D-03    CP:  4.08D-01  1.14D-01  1.05D+00  9.16D-01
 E= -2747.58460569937     Delta-E=       -0.027587133917 Rises=F Damp=F
 DIIS: error= 1.67D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58460569937     IErMin= 5 ErrMin= 1.67D-03
 ErrMax= 1.67D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.79D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02
 Coeff-Com: -0.135D-01 0.265D-01 0.335D-01 0.179D+00 0.774D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.132D-01 0.260D-01 0.329D-01 0.176D+00 0.778D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.99D-03 MaxDP=3.39D-01 DE=-2.76D-02 OVMax= 2.39D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.58D-04    CP:  3.98D-01  1.18D-01  1.05D+00  8.65D-01  1.07D+00
 E= -2747.58732125355     Delta-E=       -0.002715554186 Rises=F Damp=F
 DIIS: error= 8.65D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58732125355     IErMin= 6 ErrMin= 8.65D-04
 ErrMax= 8.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 1.11D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.65D-03
 Coeff-Com: -0.752D-02 0.206D-01-0.302D-01-0.236D-01 0.260D+00 0.781D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.746D-02 0.205D-01-0.299D-01-0.234D-01 0.258D+00 0.783D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.46D-03 MaxDP=2.65D-01 DE=-2.72D-03 OVMax= 1.31D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  3.89D-01  1.19D-01  1.05D+00  8.27D-01  1.19D+00
                    CP:  1.41D+00
 E= -2747.58801326704     Delta-E=       -0.000692013491 Rises=F Damp=F
 DIIS: error= 2.93D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58801326704     IErMin= 7 ErrMin= 2.93D-04
 ErrMax= 2.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 2.40D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03
 Coeff-Com:  0.349D-03 0.616D-03-0.176D-01-0.481D-01-0.117D+00 0.194D+00
 Coeff-Com:  0.988D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.348D-03 0.614D-03-0.176D-01-0.479D-01-0.117D+00 0.193D+00
 Coeff:      0.988D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.83D-04 MaxDP=8.40D-02 DE=-6.92D-04 OVMax= 1.04D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  3.87D-01  1.19D-01  1.05D+00  8.25D-01  1.26D+00
                    CP:  1.68D+00  1.14D+00
 E= -2747.58816192636     Delta-E=       -0.000148659318 Rises=F Damp=F
 DIIS: error= 9.64D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58816192636     IErMin= 8 ErrMin= 9.64D-05
 ErrMax= 9.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 2.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.717D-03-0.120D-02-0.587D-02-0.183D-01-0.647D-01 0.245D-01
 Coeff-Com:  0.436D+00 0.629D+00
 Coeff:      0.717D-03-0.120D-02-0.587D-02-0.183D-01-0.647D-01 0.245D-01
 Coeff:      0.436D+00 0.629D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.96D-05 MaxDP=1.24D-02 DE=-1.49D-04 OVMax= 2.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.66D-05    CP:  3.87D-01  1.19D-01  1.05D+00  8.24D-01  1.27D+00
                    CP:  1.70D+00  1.22D+00  1.07D+00
 E= -2747.58817762214     Delta-E=       -0.000015695783 Rises=F Damp=F
 DIIS: error= 3.84D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58817762214     IErMin= 9 ErrMin= 3.84D-05
 ErrMax= 3.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 5.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.538D-04 0.206D-03 0.179D-02 0.598D-02 0.164D-01-0.337D-01
 Coeff-Com: -0.140D+00 0.182D+00 0.967D+00
 Coeff:      0.538D-04 0.206D-03 0.179D-02 0.598D-02 0.164D-01-0.337D-01
 Coeff:     -0.140D+00 0.182D+00 0.967D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.12D-05 MaxDP=1.43D-02 DE=-1.57D-05 OVMax= 1.25D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  3.87D-01  1.19D-01  1.05D+00  8.23D-01  1.27D+00
                    CP:  1.69D+00  1.26D+00  1.20D+00  1.05D+00
 E= -2747.58818195134     Delta-E=       -0.000004329194 Rises=F Damp=F
 DIIS: error= 3.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58818195134     IErMin=10 ErrMin= 3.01D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 7.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.716D-04 0.182D-03 0.151D-02 0.373D-02 0.893D-02-0.190D-01
 Coeff-Com: -0.837D-01-0.112D-03 0.275D+00 0.813D+00
 Coeff:     -0.716D-04 0.182D-03 0.151D-02 0.373D-02 0.893D-02-0.190D-01
 Coeff:     -0.837D-01-0.112D-03 0.275D+00 0.813D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.65D-05 MaxDP=4.80D-03 DE=-4.33D-06 OVMax= 4.48D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  3.86D-01  1.19D-01  1.05D+00  8.22D-01  1.27D+00
                    CP:  1.69D+00  1.27D+00  1.25D+00  1.14D+00  1.09D+00
 E= -2747.58818295593     Delta-E=       -0.000001004589 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58818295593     IErMin=11 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 2.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-04 0.252D-04 0.259D-03-0.242D-03-0.250D-02-0.962D-03
 Coeff-Com:  0.109D-01-0.367D-01-0.153D+00 0.268D+00 0.914D+00
 Coeff:     -0.209D-04 0.252D-04 0.259D-03-0.242D-03-0.250D-02-0.962D-03
 Coeff:      0.109D-01-0.367D-01-0.153D+00 0.268D+00 0.914D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.44D-05 MaxDP=5.43D-03 DE=-1.00D-06 OVMax= 3.84D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.86D-06    CP:  3.86D-01  1.19D-01  1.05D+00  8.21D-01  1.27D+00
                    CP:  1.68D+00  1.28D+00  1.26D+00  1.11D+00  1.22D+00
                    CP:  1.50D+00
 E= -2747.58818348790     Delta-E=       -0.000000531978 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58818348790     IErMin=12 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 5.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.829D-05-0.822D-04-0.162D-03-0.510D-03-0.131D-02 0.350D-02
 Coeff-Com:  0.142D-01-0.923D-02-0.654D-01-0.118D+00 0.166D+00 0.101D+01
 Coeff:      0.829D-05-0.822D-04-0.162D-03-0.510D-03-0.131D-02 0.350D-02
 Coeff:      0.142D-01-0.923D-02-0.654D-01-0.118D+00 0.166D+00 0.101D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.10D-06 MaxDP=1.04D-03 DE=-5.32D-07 OVMax= 3.16D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.48D-06    CP:  3.86D-01  1.19D-01  1.05D+00  8.21D-01  1.27D+00
                    CP:  1.68D+00  1.29D+00  1.25D+00  1.07D+00  1.32D+00
                    CP:  1.61D+00  1.37D+00
 E= -2747.58818383618     Delta-E=       -0.000000348276 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58818383618     IErMin=13 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.954D-05 0.338D-05-0.234D-03-0.347D-04 0.142D-02 0.253D-02
 Coeff-Com: -0.422D-02 0.108D-01 0.640D-01-0.139D+00-0.426D+00-0.163D-01
 Coeff-Com:  0.151D+01
 Coeff:      0.954D-05 0.338D-05-0.234D-03-0.347D-04 0.142D-02 0.253D-02
 Coeff:     -0.422D-02 0.108D-01 0.640D-01-0.139D+00-0.426D+00-0.163D-01
 Coeff:      0.151D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.35D-03 DE=-3.48D-07 OVMax= 4.84D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  3.86D-01  1.19D-01  1.05D+00  8.21D-01  1.27D+00
                    CP:  1.68D+00  1.29D+00  1.24D+00  1.01D+00  1.42D+00
                    CP:  1.73D+00  1.81D+00  2.24D+00
 E= -2747.58818425644     Delta-E=       -0.000000420263 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58818425644     IErMin=14 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-08 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-05 0.413D-04 0.576D-04 0.235D-03 0.267D-03-0.217D-02
 Coeff-Com: -0.770D-02 0.623D-02 0.394D-01 0.646D-01-0.127D+00-0.658D+00
 Coeff-Com:  0.109D+00 0.158D+01
 Coeff:      0.271D-05 0.413D-04 0.576D-04 0.235D-03 0.267D-03-0.217D-02
 Coeff:     -0.770D-02 0.623D-02 0.394D-01 0.646D-01-0.127D+00-0.658D+00
 Coeff:      0.109D+00 0.158D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.33D-03 DE=-4.20D-07 OVMax= 5.83D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.08D-06    CP:  3.86D-01  1.19D-01  1.05D+00  8.21D-01  1.27D+00
                    CP:  1.68D+00  1.30D+00  1.23D+00  9.41D-01  1.53D+00
                    CP:  1.68D+00  2.16D+00  3.00D+00  2.32D+00
 E= -2747.58818460320     Delta-E=       -0.000000346757 Rises=F Damp=F
 DIIS: error= 8.89D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58818460320     IErMin=15 ErrMin= 8.89D-06
 ErrMax= 8.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 7.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-05 0.149D-04 0.169D-03 0.130D-03-0.956D-03-0.287D-02
 Coeff-Com: -0.697D-03-0.288D-02-0.197D-01 0.114D+00 0.195D+00-0.309D+00
 Coeff-Com: -0.884D+00 0.803D+00 0.111D+01
 Coeff:     -0.305D-05 0.149D-04 0.169D-03 0.130D-03-0.956D-03-0.287D-02
 Coeff:     -0.697D-03-0.288D-02-0.197D-01 0.114D+00 0.195D+00-0.309D+00
 Coeff:     -0.884D+00 0.803D+00 0.111D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.45D-06 MaxDP=1.51D-03 DE=-3.47D-07 OVMax= 4.79D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  3.86D-01  1.19D-01  1.05D+00  8.22D-01  1.27D+00
                    CP:  1.67D+00  1.31D+00  1.22D+00  8.82D-01  1.63D+00
                    CP:  1.52D+00  2.37D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2747.58818477771     Delta-E=       -0.000000174508 Rises=F Damp=F
 DIIS: error= 5.06D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58818477771     IErMin=16 ErrMin= 5.06D-06
 ErrMax= 5.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 4.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-05-0.140D-04 0.458D-04-0.760D-04-0.522D-03 0.824D-05
 Coeff-Com:  0.405D-02-0.492D-02-0.293D-01 0.102D-01 0.158D+00 0.254D+00
 Coeff-Com: -0.467D+00-0.580D+00 0.522D+00 0.113D+01
 Coeff:     -0.338D-05-0.140D-04 0.458D-04-0.760D-04-0.522D-03 0.824D-05
 Coeff:      0.405D-02-0.492D-02-0.293D-01 0.102D-01 0.158D+00 0.254D+00
 Coeff:     -0.467D+00-0.580D+00 0.522D+00 0.113D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.98D-06 MaxDP=1.09D-03 DE=-1.75D-07 OVMax= 3.55D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  3.86D-01  1.19D-01  1.05D+00  8.22D-01  1.27D+00
                    CP:  1.67D+00  1.32D+00  1.22D+00  8.41D-01  1.70D+00
                    CP:  1.42D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00
 E= -2747.58818484570     Delta-E=       -0.000000067988 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58818484570     IErMin=17 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 1.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-06-0.498D-05-0.396D-04-0.218D-04 0.507D-03 0.109D-02
 Coeff-Com: -0.381D-03 0.395D-03 0.926D-02-0.385D-01-0.676D-01 0.104D+00
 Coeff-Com:  0.310D+00-0.305D+00-0.377D+00 0.418D-01 0.132D+01
 Coeff:      0.504D-06-0.498D-05-0.396D-04-0.218D-04 0.507D-03 0.109D-02
 Coeff:     -0.381D-03 0.395D-03 0.926D-02-0.385D-01-0.676D-01 0.104D+00
 Coeff:      0.310D+00-0.305D+00-0.377D+00 0.418D-01 0.132D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.33D-06 MaxDP=4.14D-04 DE=-6.80D-08 OVMax= 1.58D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.31D-07    CP:  3.86D-01  1.19D-01  1.05D+00  8.22D-01  1.27D+00
                    CP:  1.67D+00  1.32D+00  1.21D+00  8.21D-01  1.73D+00
                    CP:  1.42D+00  2.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.69D+00
 E= -2747.58818485922     Delta-E=       -0.000000013521 Rises=F Damp=F
 DIIS: error= 5.45D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58818485922     IErMin=18 ErrMin= 5.45D-07
 ErrMax= 5.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-10 BMatP= 3.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-06 0.665D-06-0.205D-04 0.185D-04 0.257D-03 0.278D-03
 Coeff-Com: -0.101D-02 0.106D-02 0.863D-02-0.130D-01-0.532D-01-0.318D-01
 Coeff-Com:  0.197D+00 0.485D-01-0.226D+00-0.252D+00 0.349D+00 0.973D+00
 Coeff:      0.656D-06 0.665D-06-0.205D-04 0.185D-04 0.257D-03 0.278D-03
 Coeff:     -0.101D-02 0.106D-02 0.863D-02-0.130D-01-0.532D-01-0.318D-01
 Coeff:      0.197D+00 0.485D-01-0.226D+00-0.252D+00 0.349D+00 0.973D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.11D-07 MaxDP=1.09D-04 DE=-1.35D-08 OVMax= 4.30D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.01D-07    CP:  3.86D-01  1.19D-01  1.05D+00  8.22D-01  1.27D+00
                    CP:  1.67D+00  1.32D+00  1.21D+00  8.16D-01  1.74D+00
                    CP:  1.42D+00  2.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.83D+00  1.20D+00
 E= -2747.58818486081     Delta-E=       -0.000000001593 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58818486081     IErMin=19 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 9.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-07 0.229D-05-0.232D-05 0.549D-05-0.499D-04-0.137D-03
 Coeff-Com: -0.104D-03 0.257D-03 0.265D-03 0.323D-02-0.265D-02-0.331D-01
 Coeff-Com:  0.206D-02 0.838D-01 0.290D-02-0.981D-01-0.178D+00 0.333D+00
 Coeff-Com:  0.887D+00
 Coeff:      0.437D-07 0.229D-05-0.232D-05 0.549D-05-0.499D-04-0.137D-03
 Coeff:     -0.104D-03 0.257D-03 0.265D-03 0.323D-02-0.265D-02-0.331D-01
 Coeff:      0.206D-02 0.838D-01 0.290D-02-0.981D-01-0.178D+00 0.333D+00
 Coeff:      0.887D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=7.74D-05 DE=-1.59D-09 OVMax= 1.05D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  3.86D-01  1.19D-01  1.05D+00  8.22D-01  1.27D+00
                    CP:  1.67D+00  1.32D+00  1.21D+00  8.15D-01  1.74D+00
                    CP:  1.43D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.32D+00  1.85D+00  1.30D+00  1.36D+00
 E= -2747.58818486100     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58818486100     IErMin=20 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.502D-07 0.515D-06 0.354D-05-0.457D-05-0.759D-04-0.106D-03
 Coeff-Com:  0.213D-03-0.892D-04-0.172D-02 0.339D-02 0.109D-01 0.101D-02
 Coeff-Com: -0.454D-01 0.699D-02 0.540D-01 0.396D-01-0.121D+00-0.183D+00
 Coeff-Com:  0.171D+00 0.106D+01
 Coeff:     -0.502D-07 0.515D-06 0.354D-05-0.457D-05-0.759D-04-0.106D-03
 Coeff:      0.213D-03-0.892D-04-0.172D-02 0.339D-02 0.109D-01 0.101D-02
 Coeff:     -0.454D-01 0.699D-02 0.540D-01 0.396D-01-0.121D+00-0.183D+00
 Coeff:      0.171D+00 0.106D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.50D-07 MaxDP=3.40D-05 DE=-1.95D-10 OVMax= 4.12D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58818486038     Delta-E=        0.000000000628 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58818486100     IErMin=20 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 5.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-06 0.198D-05-0.577D-06-0.202D-05-0.525D-05 0.222D-04
 Coeff-Com: -0.386D-04-0.222D-03 0.353D-03 0.256D-02 0.577D-02-0.116D-01
 Coeff-Com: -0.121D-01 0.131D-01 0.267D-01 0.607D-03-0.106D+00-0.122D+00
 Coeff-Com:  0.276D+00 0.926D+00
 Coeff:     -0.351D-06 0.198D-05-0.577D-06-0.202D-05-0.525D-05 0.222D-04
 Coeff:     -0.386D-04-0.222D-03 0.353D-03 0.256D-02 0.577D-02-0.116D-01
 Coeff:     -0.121D-01 0.131D-01 0.267D-01 0.607D-03-0.106D+00-0.122D+00
 Coeff:      0.276D+00 0.926D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.64D-05 DE= 6.28D-10 OVMax= 2.27D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.40D-08    CP:  1.00D+00
 E= -2747.58818486037     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58818486100     IErMin=20 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-12 BMatP= 1.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-06 0.194D-06 0.149D-04 0.258D-04-0.328D-04 0.324D-05
 Coeff-Com:  0.273D-03-0.600D-03-0.175D-02 0.437D-03 0.753D-02-0.269D-02
 Coeff-Com: -0.927D-02-0.458D-02 0.234D-01 0.246D-01-0.477D-01-0.173D+00
 Coeff-Com:  0.106D+00 0.108D+01
 Coeff:     -0.643D-06 0.194D-06 0.149D-04 0.258D-04-0.328D-04 0.324D-05
 Coeff:      0.273D-03-0.600D-03-0.175D-02 0.437D-03 0.753D-02-0.269D-02
 Coeff:     -0.927D-02-0.458D-02 0.234D-01 0.246D-01-0.477D-01-0.173D+00
 Coeff:      0.106D+00 0.108D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.28D-08 MaxDP=1.26D-05 DE= 5.46D-12 OVMax= 1.93D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.70D-08    CP:  1.00D+00  1.57D+00
 E= -2747.58818486026     Delta-E=        0.000000000110 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58818486100     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 6.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-06-0.112D-04-0.217D-04 0.139D-04 0.127D-04-0.145D-03
 Coeff-Com:  0.343D-03 0.246D-03-0.294D-02-0.451D-03 0.766D-02 0.401D-03
 Coeff-Com: -0.877D-02-0.172D-01 0.349D-01 0.904D-01-0.232D-01-0.537D+00
 Coeff-Com: -0.625D+00 0.208D+01
 Coeff:      0.883D-06-0.112D-04-0.217D-04 0.139D-04 0.127D-04-0.145D-03
 Coeff:      0.343D-03 0.246D-03-0.294D-02-0.451D-03 0.766D-02 0.401D-03
 Coeff:     -0.877D-02-0.172D-01 0.349D-01 0.904D-01-0.232D-01-0.537D+00
 Coeff:     -0.625D+00 0.208D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.45D-08 MaxDP=1.31D-05 DE= 1.10D-10 OVMax= 3.44D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.01D-08    CP:  1.00D+00  1.60D+00  1.83D+00
 E= -2747.58818486040     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 7.76D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58818486100     IErMin=20 ErrMin= 7.76D-08
 ErrMax= 7.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 4.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.508D-05-0.134D-04 0.512D-05 0.191D-04 0.769D-05 0.849D-04
 Coeff-Com:  0.309D-03-0.165D-03-0.275D-02 0.148D-02 0.431D-02 0.192D-02
 Coeff-Com: -0.129D-01-0.164D-01 0.297D-01 0.137D+00-0.483D-01-0.914D+00
 Coeff-Com: -0.308D+00 0.213D+01
 Coeff:     -0.508D-05-0.134D-04 0.512D-05 0.191D-04 0.769D-05 0.849D-04
 Coeff:      0.309D-03-0.165D-03-0.275D-02 0.148D-02 0.431D-02 0.192D-02
 Coeff:     -0.129D-01-0.164D-01 0.297D-01 0.137D+00-0.483D-01-0.914D+00
 Coeff:     -0.308D+00 0.213D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.46D-08 MaxDP=8.58D-06 DE=-1.38D-10 OVMax= 5.34D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.64D-08    CP:  1.00D+00  1.94D+00  3.00D+00  2.06D+00
 E= -2747.58818486038     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 3.86D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58818486100     IErMin=20 ErrMin= 3.86D-08
 ErrMax= 3.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-05 0.794D-06 0.142D-04 0.650D-04-0.688D-04 0.993D-04
 Coeff-Com:  0.988D-03-0.180D-02-0.165D-02 0.267D-02 0.430D-02-0.160D-02
 Coeff-Com: -0.224D-01-0.200D-01 0.848D-01 0.209D+00-0.202D+00-0.113D+01
 Coeff-Com:  0.998D+00 0.108D+01
 Coeff:     -0.144D-05 0.794D-06 0.142D-04 0.650D-04-0.688D-04 0.993D-04
 Coeff:      0.988D-03-0.180D-02-0.165D-02 0.267D-02 0.430D-02-0.160D-02
 Coeff:     -0.224D-01-0.200D-01 0.848D-01 0.209D+00-0.202D+00-0.113D+01
 Coeff:      0.998D+00 0.108D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.37D-08 MaxDP=4.81D-06 DE= 1.91D-11 OVMax= 3.60D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00  2.30D+00  3.00D+00  2.73D+00  1.96D+00
 E= -2747.58818486061     Delta-E=       -0.000000000226 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58818486100     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 1.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-05 0.361D-05-0.968D-05 0.171D-04 0.137D-03 0.559D-03
 Coeff-Com: -0.688D-03-0.106D-02 0.361D-03 0.166D-02 0.245D-02-0.470D-02
 Coeff-Com: -0.173D-01-0.841D-02 0.900D-01 0.219D+00-0.216D+00-0.437D+00
 Coeff-Com:  0.302D+00 0.107D+01
 Coeff:      0.374D-05 0.361D-05-0.968D-05 0.171D-04 0.137D-03 0.559D-03
 Coeff:     -0.688D-03-0.106D-02 0.361D-03 0.166D-02 0.245D-02-0.470D-02
 Coeff:     -0.173D-01-0.841D-02 0.900D-01 0.219D+00-0.216D+00-0.437D+00
 Coeff:      0.302D+00 0.107D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=5.30D-06 DE=-2.26D-10 OVMax= 1.58D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  2.48D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.04D+00
 E= -2747.58818486051     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 8.96D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58818486100     IErMin=20 ErrMin= 8.96D-09
 ErrMax= 8.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-14 BMatP= 2.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-05-0.179D-04 0.227D-04-0.512D-04-0.364D-03 0.459D-03
 Coeff-Com:  0.767D-03-0.603D-03-0.139D-02-0.454D-03 0.584D-02 0.748D-02
 Coeff-Com: -0.157D-01-0.563D-01 0.119D-01 0.236D+00-0.149D+00-0.203D+00
 Coeff-Com: -0.493D-01 0.121D+01
 Coeff:     -0.375D-05-0.179D-04 0.227D-04-0.512D-04-0.364D-03 0.459D-03
 Coeff:      0.767D-03-0.603D-03-0.139D-02-0.454D-03 0.584D-02 0.748D-02
 Coeff:     -0.157D-01-0.563D-01 0.119D-01 0.236D+00-0.149D+00-0.203D+00
 Coeff:     -0.493D-01 0.121D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.68D-06 DE= 9.46D-11 OVMax= 4.10D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.25D-09    CP:  1.00D+00  2.53D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.06D+00  1.39D+00
 E= -2747.58818486043     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 7.42D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58818486100     IErMin=20 ErrMin= 7.42D-09
 ErrMax= 7.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-14 BMatP= 5.53D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-05-0.163D-05-0.201D-04-0.152D-03 0.164D-03 0.304D-03
 Coeff-Com: -0.109D-03-0.496D-03-0.771D-03 0.195D-02 0.556D-02-0.392D-03
 Coeff-Com: -0.337D-01-0.481D-01 0.111D+00 0.566D-01-0.130D+00-0.230D+00
 Coeff-Com:  0.369D+00 0.899D+00
 Coeff:     -0.356D-05-0.163D-05-0.201D-04-0.152D-03 0.164D-03 0.304D-03
 Coeff:     -0.109D-03-0.496D-03-0.771D-03 0.195D-02 0.556D-02-0.392D-03
 Coeff:     -0.337D-01-0.481D-01 0.111D+00 0.566D-01-0.130D+00-0.230D+00
 Coeff:      0.369D+00 0.899D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.51D-09 MaxDP=5.52D-07 DE= 8.46D-11 OVMax= 2.06D-07

 Error on total polarization charges =  0.01520
 SCF Done:  E(UBHandHLYP) =  -2747.58818486     A.U. after   28 cycles
            NFock= 28  Conv=0.45D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739133438315D+03 PE=-9.631564379676D+03 EE= 2.582557108508D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:02:02 2021, MaxMem=  4294967296 cpu:      3943.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18319146D+03


 **** Warning!!: The largest beta MO coefficient is  0.18396704D+03

 Leave Link  801 at Thu Jul  1 10:02:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:02:04 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:02:04 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     289
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 10:06:23 2021, MaxMem=  4294967296 cpu:      4112.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 6.27D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 5.78D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-03 4.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-05 5.75D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-07 3.99D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-09 3.44D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-11 2.92D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D-13 2.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-15 5.39D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.21D-16 3.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 10:24:17 2021, MaxMem=  4294967296 cpu:     17053.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42627-102.73128 -39.82905 -34.89347 -34.88910
 Alpha  occ. eigenvalues --  -34.85520 -19.80242 -19.80147 -19.76422 -19.75972
 Alpha  occ. eigenvalues --  -14.88478 -14.88337 -10.79740 -10.79673 -10.68991
 Alpha  occ. eigenvalues --  -10.68483 -10.61708 -10.60959  -9.80815  -7.45750
 Alpha  occ. eigenvalues --   -7.45619  -7.45618  -4.81192  -3.26251  -3.25414
 Alpha  occ. eigenvalues --   -3.18622  -1.32326  -1.31993  -1.22864  -1.22600
 Alpha  occ. eigenvalues --   -1.09394  -1.08942  -0.91425  -0.90999  -0.84211
 Alpha  occ. eigenvalues --   -0.81199  -0.80772  -0.77053  -0.74383  -0.67945
 Alpha  occ. eigenvalues --   -0.67349  -0.66102  -0.65104  -0.63178  -0.61955
 Alpha  occ. eigenvalues --   -0.60023  -0.59636  -0.58944  -0.58483  -0.56958
 Alpha  occ. eigenvalues --   -0.55915  -0.55228  -0.54825  -0.54055  -0.52713
 Alpha  occ. eigenvalues --   -0.52469  -0.50995  -0.50124  -0.49206  -0.48311
 Alpha  occ. eigenvalues --   -0.46449  -0.45911  -0.45302  -0.44532  -0.44138
 Alpha  occ. eigenvalues --   -0.42681  -0.41564  -0.38395  -0.33843  -0.32817
 Alpha  occ. eigenvalues --   -0.32802
 Alpha virt. eigenvalues --   -0.01038   0.00063   0.00623   0.01793   0.01925
 Alpha virt. eigenvalues --    0.02468   0.03469   0.03667   0.04100   0.04493
 Alpha virt. eigenvalues --    0.05367   0.05999   0.06224   0.06409   0.07038
 Alpha virt. eigenvalues --    0.07625   0.07928   0.08366   0.09362   0.09638
 Alpha virt. eigenvalues --    0.10362   0.10930   0.11236   0.11358   0.12183
 Alpha virt. eigenvalues --    0.12362   0.13220   0.13390   0.13859   0.13959
 Alpha virt. eigenvalues --    0.14490   0.14539   0.14706   0.15415   0.16058
 Alpha virt. eigenvalues --    0.16207   0.16881   0.17209   0.17537   0.17601
 Alpha virt. eigenvalues --    0.17706   0.17943   0.18439   0.18638   0.19058
 Alpha virt. eigenvalues --    0.19608   0.19895   0.20500   0.21098   0.21723
 Alpha virt. eigenvalues --    0.22167   0.22580   0.22905   0.23346   0.24355
 Alpha virt. eigenvalues --    0.25000   0.25200   0.25694   0.26071   0.26820
 Alpha virt. eigenvalues --    0.27015   0.27336   0.27888   0.28463   0.29274
 Alpha virt. eigenvalues --    0.29715   0.30125   0.31047   0.31533   0.31932
 Alpha virt. eigenvalues --    0.32395   0.33086   0.33216   0.33834   0.34396
 Alpha virt. eigenvalues --    0.35199   0.36067   0.36223   0.36849   0.37497
 Alpha virt. eigenvalues --    0.37832   0.38065   0.39443   0.39817   0.40361
 Alpha virt. eigenvalues --    0.41286   0.42397   0.42992   0.43335   0.44010
 Alpha virt. eigenvalues --    0.44922   0.45649   0.46203   0.48175   0.48246
 Alpha virt. eigenvalues --    0.49385   0.49555   0.51373   0.52435   0.54749
 Alpha virt. eigenvalues --    0.55548   0.57321   0.57491   0.58540   0.59862
 Alpha virt. eigenvalues --    0.61965   0.63026   0.73023   0.73930   0.75177
 Alpha virt. eigenvalues --    0.76268   0.76788   0.78297   0.79588   0.80575
 Alpha virt. eigenvalues --    0.81515   0.82496   0.82960   0.83833   0.84432
 Alpha virt. eigenvalues --    0.85005   0.86372   0.86717   0.87327   0.89508
 Alpha virt. eigenvalues --    0.90884   0.92008   0.95485   0.98323   0.98691
 Alpha virt. eigenvalues --    1.00363   1.01216   1.03123   1.04179   1.05415
 Alpha virt. eigenvalues --    1.06014   1.06846   1.06975   1.07957   1.10142
 Alpha virt. eigenvalues --    1.10307   1.10711   1.11999   1.12785   1.13083
 Alpha virt. eigenvalues --    1.15478   1.16304   1.17584   1.19423   1.19944
 Alpha virt. eigenvalues --    1.21290   1.22683   1.23219   1.24679   1.25332
 Alpha virt. eigenvalues --    1.26682   1.28382   1.29100   1.30556   1.32592
 Alpha virt. eigenvalues --    1.34564   1.34970   1.35914   1.36542   1.37661
 Alpha virt. eigenvalues --    1.40422   1.41691   1.42894   1.44524   1.45487
 Alpha virt. eigenvalues --    1.46511   1.47406   1.49469   1.50338   1.52012
 Alpha virt. eigenvalues --    1.55128   1.57881   1.58720   1.62843   1.64024
 Alpha virt. eigenvalues --    1.65623   1.66645   1.68488   1.70398   1.70637
 Alpha virt. eigenvalues --    1.74515   1.78138   1.78681   1.79866   1.80698
 Alpha virt. eigenvalues --    1.82931   1.88284   1.88471   1.91031   1.92682
 Alpha virt. eigenvalues --    1.93513   1.94226   1.96796   1.98051   1.98590
 Alpha virt. eigenvalues --    1.99112   2.00394   2.05775   2.06515   2.09054
 Alpha virt. eigenvalues --    2.09435   2.10874   2.12469   2.14124   2.14310
 Alpha virt. eigenvalues --    2.14662   2.15219   2.15788   2.18654   2.21435
 Alpha virt. eigenvalues --    2.21946   2.25190   2.25844   2.26577   2.26923
 Alpha virt. eigenvalues --    2.29059   2.34342   2.36877   2.37806   2.38583
 Alpha virt. eigenvalues --    2.39732   2.40751   2.42024   2.43505   2.44269
 Alpha virt. eigenvalues --    2.44675   2.46641   2.47436   2.48594   2.49811
 Alpha virt. eigenvalues --    2.49940   2.53771   2.54575   2.55653   2.56655
 Alpha virt. eigenvalues --    2.59558   2.60420   2.61499   2.62882   2.64452
 Alpha virt. eigenvalues --    2.66013   2.67873   2.68119   2.70634   2.71902
 Alpha virt. eigenvalues --    2.72349   2.75197   2.75961   2.78451   2.79587
 Alpha virt. eigenvalues --    2.81760   2.83567   2.84612   2.85373   2.86143
 Alpha virt. eigenvalues --    2.89350   2.93142   2.93488   2.94688   2.96326
 Alpha virt. eigenvalues --    2.99329   3.00692   3.01310   3.02061   3.02578
 Alpha virt. eigenvalues --    3.03985   3.06115   3.07684   3.11178   3.14724
 Alpha virt. eigenvalues --    3.16937   3.18966   3.21657   3.22402   3.36080
 Alpha virt. eigenvalues --    3.38649   3.40421   3.41315   3.46643   3.50427
 Alpha virt. eigenvalues --    3.53383   3.53974   3.59920   3.60880   3.61580
 Alpha virt. eigenvalues --    3.63727   3.65942   3.67303   3.68703   3.69043
 Alpha virt. eigenvalues --    3.96757   4.13024   4.24135   4.45272   4.49317
 Alpha virt. eigenvalues --    4.54823   4.60765   4.63954   4.65400   4.66030
 Alpha virt. eigenvalues --    4.68834   4.71656   4.90998   4.92990   4.93532
 Alpha virt. eigenvalues --    4.95814  40.64492
  Beta  occ. eigenvalues -- -325.42586-102.73130 -39.79961 -34.85645 -34.85509
  Beta  occ. eigenvalues --  -34.84738 -19.80239 -19.80141 -19.76256 -19.75822
  Beta  occ. eigenvalues --  -14.88258 -14.88130 -10.79743 -10.79676 -10.68996
  Beta  occ. eigenvalues --  -10.68487 -10.61704 -10.60957  -9.80817  -7.45754
  Beta  occ. eigenvalues --   -7.45621  -7.45620  -4.74504  -3.16554  -3.15618
  Beta  occ. eigenvalues --   -3.15486  -1.32216  -1.31900  -1.22647  -1.22352
  Beta  occ. eigenvalues --   -1.09032  -1.08566  -0.91326  -0.90873  -0.84212
  Beta  occ. eigenvalues --   -0.81158  -0.80705  -0.76867  -0.74225  -0.67210
  Beta  occ. eigenvalues --   -0.66513  -0.65882  -0.63030  -0.62278  -0.61413
  Beta  occ. eigenvalues --   -0.59254  -0.58436  -0.58278  -0.56628  -0.54703
  Beta  occ. eigenvalues --   -0.53956  -0.53122  -0.52080  -0.51955  -0.50802
  Beta  occ. eigenvalues --   -0.50483  -0.49699  -0.48911  -0.48520  -0.46412
  Beta  occ. eigenvalues --   -0.45862  -0.44988  -0.44687  -0.43476  -0.43342
  Beta  occ. eigenvalues --   -0.42201  -0.40884  -0.33505  -0.32782  -0.32772
  Beta virt. eigenvalues --   -0.03693  -0.01015   0.00109   0.00647   0.01806
  Beta virt. eigenvalues --    0.01941   0.02477   0.03485   0.03709   0.04111
  Beta virt. eigenvalues --    0.04512   0.05383   0.06006   0.06235   0.06415
  Beta virt. eigenvalues --    0.07041   0.07667   0.07949   0.08378   0.09392
  Beta virt. eigenvalues --    0.09657   0.10382   0.10941   0.11259   0.11381
  Beta virt. eigenvalues --    0.12211   0.12371   0.13228   0.13401   0.13873
  Beta virt. eigenvalues --    0.13972   0.14520   0.14550   0.14744   0.15446
  Beta virt. eigenvalues --    0.16128   0.16297   0.16903   0.17219   0.17549
  Beta virt. eigenvalues --    0.17628   0.17739   0.17960   0.18550   0.18708
  Beta virt. eigenvalues --    0.19089   0.19658   0.19912   0.20543   0.21158
  Beta virt. eigenvalues --    0.21749   0.22192   0.22611   0.22959   0.23389
  Beta virt. eigenvalues --    0.24420   0.25032   0.25284   0.25746   0.26145
  Beta virt. eigenvalues --    0.26912   0.27099   0.27367   0.27936   0.28561
  Beta virt. eigenvalues --    0.29322   0.29735   0.30171   0.31087   0.31580
  Beta virt. eigenvalues --    0.31946   0.32428   0.33126   0.33230   0.33888
  Beta virt. eigenvalues --    0.34424   0.35251   0.36102   0.36251   0.36877
  Beta virt. eigenvalues --    0.37638   0.37883   0.38116   0.39498   0.39881
  Beta virt. eigenvalues --    0.40415   0.41395   0.42484   0.43114   0.43461
  Beta virt. eigenvalues --    0.44058   0.44975   0.45724   0.46245   0.48246
  Beta virt. eigenvalues --    0.48285   0.49533   0.49654   0.51465   0.52547
  Beta virt. eigenvalues --    0.54827   0.55601   0.57503   0.57656   0.58615
  Beta virt. eigenvalues --    0.60191   0.62195   0.63114   0.73115   0.73974
  Beta virt. eigenvalues --    0.75329   0.76392   0.77018   0.78313   0.79617
  Beta virt. eigenvalues --    0.80596   0.81542   0.82711   0.83260   0.83869
  Beta virt. eigenvalues --    0.84492   0.85032   0.86402   0.86747   0.87394
  Beta virt. eigenvalues --    0.89581   0.91023   0.92127   0.95580   0.98420
  Beta virt. eigenvalues --    0.98804   1.00423   1.01305   1.03177   1.04226
  Beta virt. eigenvalues --    1.05476   1.06126   1.06889   1.07116   1.07996
  Beta virt. eigenvalues --    1.10211   1.10425   1.10755   1.12074   1.12845
  Beta virt. eigenvalues --    1.13183   1.15527   1.16373   1.17919   1.19595
  Beta virt. eigenvalues --    1.20052   1.21384   1.22744   1.23245   1.24741
  Beta virt. eigenvalues --    1.25424   1.26729   1.28402   1.29241   1.30615
  Beta virt. eigenvalues --    1.32657   1.34656   1.35514   1.36028   1.36667
  Beta virt. eigenvalues --    1.37745   1.40517   1.41784   1.43023   1.44747
  Beta virt. eigenvalues --    1.45630   1.46583   1.47501   1.49537   1.50404
  Beta virt. eigenvalues --    1.52080   1.55271   1.58006   1.58856   1.62939
  Beta virt. eigenvalues --    1.64120   1.65750   1.66744   1.68688   1.70464
  Beta virt. eigenvalues --    1.70750   1.74682   1.78204   1.79542   1.80333
  Beta virt. eigenvalues --    1.80870   1.83225   1.88344   1.88581   1.91166
  Beta virt. eigenvalues --    1.92765   1.93620   1.94511   1.96943   1.98132
  Beta virt. eigenvalues --    1.98665   1.99212   2.00479   2.05959   2.06638
  Beta virt. eigenvalues --    2.09316   2.09634   2.10943   2.12616   2.14195
  Beta virt. eigenvalues --    2.14392   2.14782   2.15268   2.15890   2.18832
  Beta virt. eigenvalues --    2.21532   2.22050   2.25273   2.25985   2.26614
  Beta virt. eigenvalues --    2.26978   2.29735   2.34686   2.36971   2.38012
  Beta virt. eigenvalues --    2.38885   2.40073   2.41107   2.42456   2.43921
  Beta virt. eigenvalues --    2.44486   2.44968   2.46849   2.47691   2.48710
  Beta virt. eigenvalues --    2.50078   2.50264   2.53886   2.54704   2.55930
  Beta virt. eigenvalues --    2.56918   2.59728   2.60634   2.62712   2.63454
  Beta virt. eigenvalues --    2.64707   2.66371   2.68155   2.69191   2.70958
  Beta virt. eigenvalues --    2.72180   2.72758   2.75282   2.76206   2.78650
  Beta virt. eigenvalues --    2.79786   2.82241   2.83763   2.84699   2.85449
  Beta virt. eigenvalues --    2.86237   2.89530   2.93957   2.94268   2.95954
  Beta virt. eigenvalues --    2.96424   2.99614   3.00811   3.01604   3.02687
  Beta virt. eigenvalues --    3.03363   3.04510   3.07295   3.08840   3.11501
  Beta virt. eigenvalues --    3.15149   3.17177   3.19147   3.21761   3.22512
  Beta virt. eigenvalues --    3.36211   3.38916   3.40468   3.41362   3.46774
  Beta virt. eigenvalues --    3.50509   3.53419   3.54008   3.59937   3.60895
  Beta virt. eigenvalues --    3.61600   3.63747   3.65987   3.67350   3.68770
  Beta virt. eigenvalues --    3.69105   3.97262   4.14724   4.25766   4.45360
  Beta virt. eigenvalues --    4.49391   4.54876   4.60779   4.64069   4.65523
  Beta virt. eigenvalues --    4.66119   4.68904   4.71679   4.91055   4.93120
  Beta virt. eigenvalues --    4.93620   4.95876  40.66495
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.916281  -0.867836   0.039314  -0.029565  -0.022032   0.064740
     2  C   -0.867836   6.815365  -0.045883  -0.053550  -0.004831  -0.093931
     3  C    0.039314  -0.045883   5.446026   0.452259   0.369133   0.395287
     4  H   -0.029565  -0.053550   0.452259   0.505598  -0.030952  -0.030235
     5  H   -0.022032  -0.004831   0.369133  -0.030952   0.512870  -0.034987
     6  H    0.064740  -0.093931   0.395287  -0.030235  -0.034987   0.562571
     7  N    0.206902  -0.120033  -0.084782  -0.017195  -0.003204   0.024085
     8  H   -0.108812   0.438625  -0.028631  -0.004511   0.007733  -0.014292
     9  H    0.044110  -0.112551   0.027565  -0.002621   0.002068  -0.000405
    10  H    0.023627  -0.054350  -0.015245  -0.003626   0.004060   0.000057
    11  O    0.312990  -0.046670  -0.010830   0.000790  -0.002014   0.000722
    12  H   -0.062883   0.035754   0.008855   0.004976  -0.003764   0.001808
    13  O    0.428400  -0.195399  -0.017426  -0.001408  -0.000404  -0.000097
    14  Cu  -0.402528   0.323120  -0.027582   0.012261   0.006530  -0.015269
    15  Cl   0.005862  -0.042549   0.000896  -0.001298  -0.000937   0.001456
    16  C   -0.065662   0.013538  -0.006131  -0.000110   0.000694  -0.000328
    17  C    0.054264  -0.034343   0.011300   0.000479  -0.001515   0.000129
    18  C   -0.016763   0.016352  -0.002516  -0.000062   0.000293  -0.000031
    19  H    0.001026  -0.000876   0.000363   0.000050  -0.000039  -0.000005
    20  H    0.000184   0.000002  -0.000038   0.000013   0.000019  -0.000007
    21  H   -0.000925   0.000539  -0.000108  -0.000007   0.000004  -0.000001
    22  N   -0.073468   0.055784  -0.013919  -0.000068   0.000455  -0.000448
    23  H    0.004882  -0.004851   0.000292  -0.000010  -0.000011   0.000020
    24  H   -0.009646   0.014440  -0.002233   0.000210   0.000104  -0.000106
    25  H   -0.003218   0.003760  -0.001437  -0.000014  -0.000143   0.000003
    26  O   -0.000451  -0.000692  -0.000037  -0.000006   0.000000   0.000006
    27  H    0.000467  -0.001296   0.000060  -0.000006   0.000001   0.000007
    28  O   -0.040994   0.027288  -0.005502  -0.000022   0.000161  -0.000192
               7          8          9         10         11         12
     1  C    0.206902  -0.108812   0.044110   0.023627   0.312990  -0.062883
     2  C   -0.120033   0.438625  -0.112551  -0.054350  -0.046670   0.035754
     3  C   -0.084782  -0.028631   0.027565  -0.015245  -0.010830   0.008855
     4  H   -0.017195  -0.004511  -0.002621  -0.003626   0.000790   0.004976
     5  H   -0.003204   0.007733   0.002068   0.004060  -0.002014  -0.003764
     6  H    0.024085  -0.014292  -0.000405   0.000057   0.000722   0.001808
     7  N    7.120306  -0.054244   0.351968   0.358688   0.005085   0.005843
     8  H   -0.054244   0.486184   0.003236  -0.006024   0.001570  -0.005257
     9  H    0.351968   0.003236   0.331966  -0.020001   0.000019  -0.000054
    10  H    0.358688  -0.006024  -0.020001   0.319067  -0.000621   0.000572
    11  O    0.005085   0.001570   0.000019  -0.000621   7.982131   0.215787
    12  H    0.005843  -0.005257  -0.000054   0.000572   0.215787   0.365026
    13  O    0.000471  -0.000186  -0.000108   0.006844  -0.055499   0.009241
    14  Cu  -0.224103   0.032747  -0.023139  -0.026239  -0.021576  -0.014561
    15  Cl   0.020735  -0.005846   0.005179   0.001430   0.003060   0.000535
    16  C   -0.077130   0.006434  -0.012831  -0.005823  -0.001910  -0.001352
    17  C    0.070807  -0.006172   0.022353   0.009010   0.001021   0.001199
    18  C   -0.020881   0.000807  -0.005153  -0.001917  -0.000186  -0.000139
    19  H    0.000412  -0.000051   0.000083  -0.000093   0.000006   0.000021
    20  H    0.000043  -0.000026   0.000344   0.000024   0.000001   0.000006
    21  H   -0.000789   0.000045  -0.000103   0.000006  -0.000004  -0.000006
    22  N   -0.059175   0.006385  -0.010815  -0.007361  -0.000061  -0.000411
    23  H    0.005349  -0.000328   0.000740   0.000994   0.000023   0.000029
    24  H   -0.008340   0.001008  -0.004103  -0.000294  -0.000068  -0.000010
    25  H   -0.005757   0.000759   0.000597  -0.001536   0.000104   0.000027
    26  O    0.000364  -0.000015  -0.000180   0.000074  -0.000017  -0.000018
    27  H    0.000160   0.000009  -0.000080  -0.000013  -0.000041  -0.000031
    28  O   -0.006901   0.002393  -0.000683   0.000512  -0.000473  -0.000075
              13         14         15         16         17         18
     1  C    0.428400  -0.402528   0.005862  -0.065662   0.054264  -0.016763
     2  C   -0.195399   0.323120  -0.042549   0.013538  -0.034343   0.016352
     3  C   -0.017426  -0.027582   0.000896  -0.006131   0.011300  -0.002516
     4  H   -0.001408   0.012261  -0.001298  -0.000110   0.000479  -0.000062
     5  H   -0.000404   0.006530  -0.000937   0.000694  -0.001515   0.000293
     6  H   -0.000097  -0.015269   0.001456  -0.000328   0.000129  -0.000031
     7  N    0.000471  -0.224103   0.020735  -0.077130   0.070807  -0.020881
     8  H   -0.000186   0.032747  -0.005846   0.006434  -0.006172   0.000807
     9  H   -0.000108  -0.023139   0.005179  -0.012831   0.022353  -0.005153
    10  H    0.006844  -0.026239   0.001430  -0.005823   0.009010  -0.001917
    11  O   -0.055499  -0.021576   0.003060  -0.001910   0.001021  -0.000186
    12  H    0.009241  -0.014561   0.000535  -0.001352   0.001199  -0.000139
    13  O    8.116648   0.152471  -0.008352  -0.035856   0.033609  -0.005906
    14  Cu   0.152471  29.377134  -0.006804  -0.351973   0.267135  -0.083391
    15  Cl  -0.008352  -0.006804  17.702193  -0.016311   0.003677   0.002953
    16  C   -0.035856  -0.351973  -0.016311   6.431814  -1.803573   0.194597
    17  C    0.033609   0.267135   0.003677  -1.803573   8.249917  -0.228725
    18  C   -0.005906  -0.083391   0.002953   0.194597  -0.228725   5.370373
    19  H    0.000164   0.005885  -0.000577  -0.022394   0.005283   0.375392
    20  H   -0.000002   0.011909  -0.000526  -0.030427  -0.018060   0.424034
    21  H   -0.000184  -0.020251   0.000798   0.045194  -0.143918   0.458873
    22  N   -0.002175  -0.171314   0.006780   0.194358  -0.227424   0.053627
    23  H    0.001400   0.028430  -0.002541  -0.083317   0.470069  -0.069402
    24  H   -0.001322  -0.012858   0.001028   0.065899  -0.140287   0.022216
    25  H    0.000719  -0.029998   0.000032   0.017714  -0.041388  -0.007743
    26  O   -0.000192  -0.003216   0.002479   0.298204  -0.075749  -0.018797
    27  H   -0.000235   0.003135  -0.001534   0.027352  -0.030209   0.002874
    28  O    0.025438   0.120368  -0.004912   0.386942  -0.069689  -0.027538
              19         20         21         22         23         24
     1  C    0.001026   0.000184  -0.000925  -0.073468   0.004882  -0.009646
     2  C   -0.000876   0.000002   0.000539   0.055784  -0.004851   0.014440
     3  C    0.000363  -0.000038  -0.000108  -0.013919   0.000292  -0.002233
     4  H    0.000050   0.000013  -0.000007  -0.000068  -0.000010   0.000210
     5  H   -0.000039   0.000019   0.000004   0.000455  -0.000011   0.000104
     6  H   -0.000005  -0.000007  -0.000001  -0.000448   0.000020  -0.000106
     7  N    0.000412   0.000043  -0.000789  -0.059175   0.005349  -0.008340
     8  H   -0.000051  -0.000026   0.000045   0.006385  -0.000328   0.001008
     9  H    0.000083   0.000344  -0.000103  -0.010815   0.000740  -0.004103
    10  H   -0.000093   0.000024   0.000006  -0.007361   0.000994  -0.000294
    11  O    0.000006   0.000001  -0.000004  -0.000061   0.000023  -0.000068
    12  H    0.000021   0.000006  -0.000006  -0.000411   0.000029  -0.000010
    13  O    0.000164  -0.000002  -0.000184  -0.002175   0.001400  -0.001322
    14  Cu   0.005885   0.011909  -0.020251  -0.171314   0.028430  -0.012858
    15  Cl  -0.000577  -0.000526   0.000798   0.006780  -0.002541   0.001028
    16  C   -0.022394  -0.030427   0.045194   0.194358  -0.083317   0.065899
    17  C    0.005283  -0.018060  -0.143918  -0.227424   0.470069  -0.140287
    18  C    0.375392   0.424034   0.458873   0.053627  -0.069402   0.022216
    19  H    0.521059  -0.033159  -0.033658  -0.011793   0.009833   0.003410
    20  H   -0.033159   0.514690  -0.021371  -0.015439  -0.010193  -0.005948
    21  H   -0.033658  -0.021371   0.514386   0.024361  -0.010401   0.000878
    22  N   -0.011793  -0.015439   0.024361   7.019614  -0.052055   0.353758
    23  H    0.009833  -0.010193  -0.010401  -0.052055   0.485154   0.001905
    24  H    0.003410  -0.005948   0.000878   0.353758   0.001905   0.337608
    25  H    0.002686  -0.002011  -0.000494   0.342445  -0.002813  -0.019427
    26  O   -0.004379   0.000497   0.008288   0.007802  -0.003050   0.001022
    27  H   -0.000344  -0.000089  -0.000664   0.002889  -0.000102   0.000660
    28  O   -0.000942  -0.000898   0.000699   0.003696  -0.003331  -0.000058
              25         26         27         28
     1  C   -0.003218  -0.000451   0.000467  -0.040994
     2  C    0.003760  -0.000692  -0.001296   0.027288
     3  C   -0.001437  -0.000037   0.000060  -0.005502
     4  H   -0.000014  -0.000006  -0.000006  -0.000022
     5  H   -0.000143   0.000000   0.000001   0.000161
     6  H    0.000003   0.000006   0.000007  -0.000192
     7  N   -0.005757   0.000364   0.000160  -0.006901
     8  H    0.000759  -0.000015   0.000009   0.002393
     9  H    0.000597  -0.000180  -0.000080  -0.000683
    10  H   -0.001536   0.000074  -0.000013   0.000512
    11  O    0.000104  -0.000017  -0.000041  -0.000473
    12  H    0.000027  -0.000018  -0.000031  -0.000075
    13  O    0.000719  -0.000192  -0.000235   0.025438
    14  Cu  -0.029998  -0.003216   0.003135   0.120368
    15  Cl   0.000032   0.002479  -0.001534  -0.004912
    16  C    0.017714   0.298204   0.027352   0.386942
    17  C   -0.041388  -0.075749  -0.030209  -0.069689
    18  C   -0.007743  -0.018797   0.002874  -0.027538
    19  H    0.002686  -0.004379  -0.000344  -0.000942
    20  H   -0.002011   0.000497  -0.000089  -0.000898
    21  H   -0.000494   0.008288  -0.000664   0.000699
    22  N    0.342445   0.007802   0.002889   0.003696
    23  H   -0.002813  -0.003050  -0.000102  -0.003331
    24  H   -0.019427   0.001022   0.000660  -0.000058
    25  H    0.319653   0.000388  -0.000238   0.009664
    26  O    0.000388   8.095017   0.236952  -0.118743
    27  H   -0.000238   0.236952   0.312543  -0.006368
    28  O    0.009664  -0.118743  -0.006368   8.128813
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.092544   0.082690  -0.004373   0.001721   0.002629  -0.005340
     2  C    0.082690  -0.071021   0.002875  -0.000286  -0.002540   0.003094
     3  C   -0.004373   0.002875  -0.000094  -0.000479   0.000200   0.000892
     4  H    0.001721  -0.000286  -0.000479   0.000221  -0.000133   0.000078
     5  H    0.002629  -0.002540   0.000200  -0.000133  -0.000349   0.000385
     6  H   -0.005340   0.003094   0.000892   0.000078   0.000385   0.000536
     7  N   -0.030002   0.022230  -0.003547  -0.000214   0.001040  -0.000696
     8  H    0.009003  -0.007919   0.000736  -0.000218  -0.000283   0.000741
     9  H   -0.004286   0.004952  -0.000368   0.000152   0.000212  -0.000233
    10  H   -0.001131   0.000142   0.000447   0.000050   0.000032  -0.000040
    11  O    0.000737  -0.004348   0.001683  -0.000030  -0.000009   0.000304
    12  H    0.002797  -0.001132  -0.000770  -0.000035  -0.000092  -0.000059
    13  O    0.000387  -0.004530   0.002591  -0.000002   0.000019   0.000043
    14  Cu   0.033467  -0.021956  -0.000218  -0.000607  -0.000949   0.001017
    15  Cl  -0.003139   0.001775   0.000365   0.000047   0.000062  -0.000059
    16  C    0.018292  -0.016770   0.001002  -0.000108  -0.000322   0.000149
    17  C   -0.016290   0.014874  -0.000465   0.000149   0.000383  -0.000153
    18  C    0.000572  -0.000163  -0.000125  -0.000012  -0.000028   0.000007
    19  H   -0.000247   0.000286  -0.000035   0.000002   0.000008  -0.000003
    20  H   -0.000074   0.000107  -0.000017   0.000001   0.000002  -0.000001
    21  H    0.000063  -0.000062   0.000008   0.000000  -0.000001   0.000000
    22  N    0.008699  -0.009927   0.001993  -0.000099  -0.000118   0.000107
    23  H   -0.000619   0.000525  -0.000036   0.000005   0.000009  -0.000004
    24  H    0.002113  -0.002210   0.000091  -0.000045  -0.000108   0.000050
    25  H    0.000028  -0.000035   0.000053   0.000012   0.000006  -0.000001
    26  O   -0.000049   0.000015  -0.000008   0.000000   0.000000   0.000000
    27  H    0.000269  -0.000236   0.000007  -0.000001  -0.000004   0.000002
    28  O   -0.001576   0.001498  -0.000353   0.000017   0.000020  -0.000015
               7          8          9         10         11         12
     1  C   -0.030002   0.009003  -0.004286  -0.001131   0.000737   0.002797
     2  C    0.022230  -0.007919   0.004952   0.000142  -0.004348  -0.001132
     3  C   -0.003547   0.000736  -0.000368   0.000447   0.001683  -0.000770
     4  H   -0.000214  -0.000218   0.000152   0.000050  -0.000030  -0.000035
     5  H    0.001040  -0.000283   0.000212   0.000032  -0.000009  -0.000092
     6  H   -0.000696   0.000741  -0.000233  -0.000040   0.000304  -0.000059
     7  N    0.128627   0.003412  -0.005087  -0.003321   0.000140   0.000258
     8  H    0.003412  -0.001665   0.000365   0.000217  -0.000160  -0.000254
     9  H   -0.005087   0.000365  -0.003022   0.000344   0.000074   0.000050
    10  H   -0.003321   0.000217   0.000344  -0.002965   0.000010  -0.000008
    11  O    0.000140  -0.000160   0.000074   0.000010   0.003200  -0.000919
    12  H    0.000258  -0.000254   0.000050  -0.000008  -0.000919   0.000796
    13  O   -0.018792   0.000039   0.000367  -0.000081   0.000054  -0.000037
    14  Cu  -0.003580  -0.003446   0.001366   0.003014  -0.000944   0.000124
    15  Cl  -0.003256   0.000356  -0.000016  -0.000152   0.000029  -0.000009
    16  C    0.014712  -0.001266   0.002347   0.000172  -0.000238  -0.000059
    17  C   -0.017415   0.001127  -0.002395  -0.000235   0.000193   0.000053
    18  C    0.002043  -0.000039   0.000020   0.000083  -0.000011   0.000002
    19  H   -0.000157   0.000014  -0.000088   0.000007   0.000003   0.000001
    20  H   -0.000087   0.000006  -0.000044   0.000008   0.000000   0.000000
    21  H    0.000050  -0.000004   0.000026   0.000000   0.000000   0.000000
    22  N   -0.016960  -0.000701   0.002283   0.000437  -0.000035  -0.000060
    23  H   -0.000541   0.000053  -0.000112  -0.000026   0.000004   0.000001
    24  H    0.002910  -0.000179   0.000352   0.000007  -0.000027  -0.000011
    25  H    0.000693  -0.000027  -0.000002  -0.000165  -0.000007   0.000002
    26  O    0.000072   0.000001  -0.000001  -0.000002  -0.000001   0.000000
    27  H    0.000202  -0.000015   0.000023   0.000000  -0.000007  -0.000001
    28  O    0.006147   0.000004  -0.000190  -0.000172  -0.000129   0.000025
              13         14         15         16         17         18
     1  C    0.000387   0.033467  -0.003139   0.018292  -0.016290   0.000572
     2  C   -0.004530  -0.021956   0.001775  -0.016770   0.014874  -0.000163
     3  C    0.002591  -0.000218   0.000365   0.001002  -0.000465  -0.000125
     4  H   -0.000002  -0.000607   0.000047  -0.000108   0.000149  -0.000012
     5  H    0.000019  -0.000949   0.000062  -0.000322   0.000383  -0.000028
     6  H    0.000043   0.001017  -0.000059   0.000149  -0.000153   0.000007
     7  N   -0.018792  -0.003580  -0.003256   0.014712  -0.017415   0.002043
     8  H    0.000039  -0.003446   0.000356  -0.001266   0.001127  -0.000039
     9  H    0.000367   0.001366  -0.000016   0.002347  -0.002395   0.000020
    10  H   -0.000081   0.003014  -0.000152   0.000172  -0.000235   0.000083
    11  O    0.000054  -0.000944   0.000029  -0.000238   0.000193  -0.000011
    12  H   -0.000037   0.000124  -0.000009  -0.000059   0.000053   0.000002
    13  O    0.068181  -0.010846   0.000095  -0.001705   0.002167  -0.000330
    14  Cu  -0.010846   0.794075   0.010666   0.034872  -0.018541  -0.002274
    15  Cl   0.000095   0.010666  -0.005965  -0.000835  -0.000637   0.000334
    16  C   -0.001705   0.034872  -0.000835  -0.146943   0.139943  -0.002604
    17  C    0.002167  -0.018541  -0.000637   0.139943  -0.125562  -0.003181
    18  C   -0.000330  -0.002274   0.000334  -0.002604  -0.003181   0.002171
    19  H    0.000034  -0.001039   0.000035   0.003002  -0.002573  -0.000080
    20  H    0.000013  -0.000529   0.000026   0.001872  -0.000663  -0.000470
    21  H   -0.000012   0.000905  -0.000038  -0.003577   0.001306   0.001174
    22  N    0.005106   0.004674  -0.001388  -0.041600   0.034126  -0.000991
    23  H   -0.000026  -0.002693   0.000088   0.009373  -0.007833  -0.000030
    24  H   -0.000276   0.000766   0.000126  -0.006728   0.007012   0.000176
    25  H   -0.000289   0.002795  -0.000113  -0.000765  -0.000826   0.000696
    26  O   -0.000182  -0.001488   0.000035  -0.000335  -0.002482   0.001133
    27  H   -0.000116   0.000229   0.000015  -0.003749   0.003244   0.000118
    28  O   -0.011338  -0.020655  -0.000557   0.006903  -0.014974   0.003727
              19         20         21         22         23         24
     1  C   -0.000247  -0.000074   0.000063   0.008699  -0.000619   0.002113
     2  C    0.000286   0.000107  -0.000062  -0.009927   0.000525  -0.002210
     3  C   -0.000035  -0.000017   0.000008   0.001993  -0.000036   0.000091
     4  H    0.000002   0.000001   0.000000  -0.000099   0.000005  -0.000045
     5  H    0.000008   0.000002  -0.000001  -0.000118   0.000009  -0.000108
     6  H   -0.000003  -0.000001   0.000000   0.000107  -0.000004   0.000050
     7  N   -0.000157  -0.000087   0.000050  -0.016960  -0.000541   0.002910
     8  H    0.000014   0.000006  -0.000004  -0.000701   0.000053  -0.000179
     9  H   -0.000088  -0.000044   0.000026   0.002283  -0.000112   0.000352
    10  H    0.000007   0.000008   0.000000   0.000437  -0.000026   0.000007
    11  O    0.000003   0.000000   0.000000  -0.000035   0.000004  -0.000027
    12  H    0.000001   0.000000   0.000000  -0.000060   0.000001  -0.000011
    13  O    0.000034   0.000013  -0.000012   0.005106  -0.000026  -0.000276
    14  Cu  -0.001039  -0.000529   0.000905   0.004674  -0.002693   0.000766
    15  Cl   0.000035   0.000026  -0.000038  -0.001388   0.000088   0.000126
    16  C    0.003002   0.001872  -0.003577  -0.041600   0.009373  -0.006728
    17  C   -0.002573  -0.000663   0.001306   0.034126  -0.007833   0.007012
    18  C   -0.000080  -0.000470   0.001174  -0.000991  -0.000030   0.000176
    19  H   -0.000298  -0.000099   0.000189   0.001041  -0.000232   0.000198
    20  H   -0.000099   0.000075   0.000042  -0.000080  -0.000140   0.000179
    21  H    0.000189   0.000042   0.000714  -0.000274   0.000326  -0.000113
    22  N    0.001041  -0.000080  -0.000274   0.112065   0.002890  -0.005279
    23  H   -0.000232  -0.000140   0.000326   0.002890  -0.001046   0.000326
    24  H    0.000198   0.000179  -0.000113  -0.005279   0.000326  -0.003178
    25  H    0.000037   0.000009  -0.000013  -0.003091   0.000114   0.000404
    26  O   -0.000005  -0.000007  -0.000008  -0.000297  -0.000198   0.000046
    27  H    0.000062   0.000028  -0.000041  -0.000550   0.000180  -0.000088
    28  O   -0.000060  -0.000019   0.000054  -0.017865  -0.000404   0.000692
              25         26         27         28
     1  C    0.000028  -0.000049   0.000269  -0.001576
     2  C   -0.000035   0.000015  -0.000236   0.001498
     3  C    0.000053  -0.000008   0.000007  -0.000353
     4  H    0.000012   0.000000  -0.000001   0.000017
     5  H    0.000006   0.000000  -0.000004   0.000020
     6  H   -0.000001   0.000000   0.000002  -0.000015
     7  N    0.000693   0.000072   0.000202   0.006147
     8  H   -0.000027   0.000001  -0.000015   0.000004
     9  H   -0.000002  -0.000001   0.000023  -0.000190
    10  H   -0.000165  -0.000002   0.000000  -0.000172
    11  O   -0.000007  -0.000001  -0.000007  -0.000129
    12  H    0.000002   0.000000  -0.000001   0.000025
    13  O   -0.000289  -0.000182  -0.000116  -0.011338
    14  Cu   0.002795  -0.001488   0.000229  -0.020655
    15  Cl  -0.000113   0.000035   0.000015  -0.000557
    16  C   -0.000765  -0.000335  -0.003749   0.006903
    17  C   -0.000826  -0.002482   0.003244  -0.014974
    18  C    0.000696   0.001133   0.000118   0.003727
    19  H    0.000037  -0.000005   0.000062  -0.000060
    20  H    0.000009  -0.000007   0.000028  -0.000019
    21  H   -0.000013  -0.000008  -0.000041   0.000054
    22  N   -0.003091  -0.000297  -0.000550  -0.017865
    23  H    0.000114  -0.000198   0.000180  -0.000404
    24  H    0.000404   0.000046  -0.000088   0.000692
    25  H   -0.002888   0.000041   0.000009   0.000222
    26  O    0.000041   0.003104   0.000433   0.000976
    27  H    0.000009   0.000433  -0.000422   0.000390
    28  O    0.000222   0.000976   0.000390   0.082285
 Mulliken charges and spin densities:
               1          2
     1  C    0.601735   0.003798
     2  C   -0.064923  -0.008068
     3  C   -0.489050   0.002052
     4  H    0.198630   0.000187
     5  H    0.200708   0.000072
     6  H    0.139444   0.000801
     7  N   -0.488683   0.078881
     8  H    0.246460  -0.000103
     9  H    0.402600  -0.002911
    10  H    0.418181  -0.003328
    11  O   -0.383340  -0.000434
    12  H    0.438883   0.000666
    13  O   -0.450652   0.030535
    14  Cu   0.093680   0.798205
    15  Cl  -0.666906  -0.002109
    16  C    0.832386   0.005036
    17  C   -0.379201  -0.009647
    18  C   -0.433239   0.001919
    19  H    0.182639   0.000005
    20  H    0.186428   0.000140
    21  H    0.178816   0.000714
    22  N   -0.426031   0.074102
    23  H    0.233286  -0.000047
    24  H    0.400552  -0.002794
    25  H    0.417665  -0.003100
    26  O   -0.425553   0.000793
    27  H    0.454139  -0.000019
    28  O   -0.418652   0.034653
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.601735   0.003798
     2  C    0.181537  -0.008171
     3  C    0.049732   0.003112
     7  N    0.332098   0.072642
    11  O    0.055543   0.000233
    13  O   -0.450652   0.030535
    14  Cu   0.093680   0.798205
    15  Cl  -0.666906  -0.002109
    16  C    0.832386   0.005036
    17  C   -0.145915  -0.009693
    18  C    0.114643   0.002778
    22  N    0.392186   0.068208
    26  O    0.028585   0.000774
    28  O   -0.418652   0.034653
 APT charges:
               1
     1  C    1.586257
     2  C    0.279771
     3  C    0.015879
     4  H    0.030457
     5  H    0.015385
     6  H    0.002565
     7  N   -0.707674
     8  H    0.042622
     9  H    0.239474
    10  H    0.260374
    11  O   -0.975020
    12  H    0.455103
    13  O   -1.199823
    14  Cu   1.907950
    15  Cl  -1.006282
    16  C    1.582094
    17  C    0.291978
    18  C    0.040550
    19  H    0.005002
    20  H    0.015648
    21  H    0.029796
    22  N   -0.729814
    23  H    0.035809
    24  H    0.247759
    25  H    0.260444
    26  O   -0.967054
    27  H    0.439192
    28  O   -1.198442
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.586257
     2  C    0.322393
     3  C    0.064286
     7  N   -0.207826
    11  O   -0.519917
    13  O   -1.199823
    14  Cu   1.907950
    15  Cl  -1.006282
    16  C    1.582094
    17  C    0.327786
    18  C    0.090995
    22  N   -0.221611
    26  O   -0.527862
    28  O   -1.198442
 Electronic spatial extent (au):  <R**2>=           4111.2632
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.5202    Y=            -14.8218    Z=              0.0461  Tot=             14.8996
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.7464   YY=            -99.2464   ZZ=            -92.5449
   XY=             -7.4971   XZ=             -4.0471   YZ=             17.3421
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             46.0995   YY=            -26.4005   ZZ=            -19.6990
   XY=             -7.4971   XZ=             -4.0471   YZ=             17.3421
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            102.4366  YYY=            -70.4116  ZZZ=             12.1493  XYY=            -10.7452
  XXY=            -34.3892  XXZ=             21.0263  XZZ=            -26.9791  YZZ=            -26.9614
  YYZ=             24.2344  XYZ=            -15.5794
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2507.1348 YYYY=           -985.0112 ZZZZ=           -709.6563 XXXY=            -77.6439
 XXXZ=             56.0406 YYYX=            -24.4035 YYYZ=            105.0779 ZZZX=            -76.2228
 ZZZY=             95.5121 XXYY=           -653.4515 XXZZ=           -585.7181 YYZZ=           -300.5029
 XXYZ=             59.4687 YYXZ=            -19.3570 ZZXY=            -51.1414
 N-N= 1.562285647994D+03 E-N=-9.631564379680D+03  KE= 2.739133438315D+03
  Exact polarizability: 181.230  -0.409 144.381  -0.598   4.881 143.143
 Approx polarizability: 151.262  -0.036 128.121  -0.212   2.532 129.854
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00213      -2.39466      -0.85448      -0.79877
     2  C(13)             -0.00224      -2.51337      -0.89683      -0.83837
     3  C(13)              0.00111       1.25195       0.44673       0.41761
     4  H(1)               0.00019       0.86603       0.30902       0.28887
     5  H(1)              -0.00003      -0.13709      -0.04892      -0.04573
     6  H(1)               0.00046       2.06959       0.73848       0.69034
     7  N(14)              0.07138      23.06392       8.22978       7.69330
     8  H(1)              -0.00002      -0.08088      -0.02886      -0.02698
     9  H(1)              -0.00140      -6.27902      -2.24051      -2.09445
    10  H(1)              -0.00156      -6.98288      -2.49167      -2.32924
    11  O(17)              0.00357      -2.16312      -0.77186      -0.72154
    12  H(1)               0.00036       1.60135       0.57140       0.53415
    13  O(17)              0.04849     -29.39434     -10.48863      -9.80490
    14  Cu(63)             0.00006       0.07307       0.02607       0.02437
    15  Cl(35)            -0.00245      -1.07562      -0.38381      -0.35879
    16  C(13)             -0.00247      -2.77965      -0.99185      -0.92719
    17  C(13)             -0.00210      -2.35546      -0.84049      -0.78570
    18  C(13)              0.00068       0.76186       0.27185       0.25413
    19  H(1)              -0.00003      -0.12191      -0.04350      -0.04066
    20  H(1)               0.00014       0.62179       0.22187       0.20741
    21  H(1)               0.00037       1.64289       0.58622       0.54801
    22  N(14)              0.06575      21.24353       7.58022       7.08608
    23  H(1)               0.00006       0.28359       0.10119       0.09460
    24  H(1)              -0.00134      -5.99803      -2.14025      -2.00073
    25  H(1)              -0.00152      -6.78636      -2.42154      -2.26369
    26  O(17)             -0.00027       0.16303       0.05817       0.05438
    27  H(1)               0.00001       0.06263       0.02235       0.02089
    28  O(17)              0.05437     -32.95597     -11.75951     -10.99293
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.011542     -0.012442      0.000901
     2   Atom        0.010395     -0.006321     -0.004074
     3   Atom        0.003925     -0.001698     -0.002227
     4   Atom        0.001972     -0.000591     -0.001381
     5   Atom        0.001506      0.000088     -0.001594
     6   Atom        0.002250     -0.000935     -0.001315
     7   Atom        0.059589     -0.007683     -0.051906
     8   Atom        0.006853     -0.003388     -0.003465
     9   Atom       -0.003900      0.016139     -0.012239
    10   Atom       -0.002724     -0.009995      0.012719
    11   Atom        0.008637     -0.006267     -0.002369
    12   Atom        0.002400     -0.001500     -0.000900
    13   Atom        0.019154     -0.065083      0.045929
    14   Atom        2.150140     -1.812112     -0.338028
    15   Atom       -0.004499      0.005194     -0.000695
    16   Atom        0.012424     -0.011209     -0.001216
    17   Atom        0.010077     -0.005693     -0.004384
    18   Atom        0.003174     -0.001318     -0.001856
    19   Atom        0.001282      0.000321     -0.001602
    20   Atom        0.001715     -0.000201     -0.001514
    21   Atom        0.002168     -0.000863     -0.001304
    22   Atom        0.049225     -0.005998     -0.043227
    23   Atom        0.006273     -0.003341     -0.002932
    24   Atom       -0.004260      0.015922     -0.011662
    25   Atom       -0.003117     -0.009632      0.012748
    26   Atom        0.016795     -0.010042     -0.006754
    27   Atom        0.001845     -0.001779     -0.000067
    28   Atom        0.036006     -0.064165      0.028159
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002208      0.003709      0.005053
     2   Atom       -0.002229      0.001823      0.002051
     3   Atom       -0.003421      0.001342     -0.000488
     4   Atom       -0.002185     -0.001015      0.000785
     5   Atom       -0.002598      0.000819     -0.000726
     6   Atom       -0.000805      0.000268     -0.000007
     7   Atom       -0.104861     -0.067017      0.049150
     8   Atom        0.001545     -0.002695     -0.000046
     9   Atom       -0.008779     -0.004843      0.002885
    10   Atom       -0.007054     -0.011235      0.005189
    11   Atom        0.001104      0.002713      0.002244
    12   Atom       -0.000039      0.001459      0.000182
    13   Atom        0.033003      0.115428      0.028669
    14   Atom       -0.305620     -0.220630      3.078041
    15   Atom       -0.002654      0.002162     -0.010261
    16   Atom        0.002185     -0.003041      0.006772
    17   Atom        0.002416     -0.001466      0.002358
    18   Atom        0.003316     -0.001393     -0.000574
    19   Atom        0.002826     -0.001030     -0.000943
    20   Atom        0.002320      0.000684      0.000621
    21   Atom        0.001043     -0.000436     -0.000072
    22   Atom        0.098140      0.068449      0.052272
    23   Atom       -0.000742      0.002752      0.000084
    24   Atom        0.008027      0.004906      0.003991
    25   Atom        0.006584      0.011171      0.004683
    26   Atom        0.000026     -0.000887      0.003249
    27   Atom       -0.001249     -0.002859      0.001327
    28   Atom       -0.051220     -0.121684      0.039758
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0146    -1.954    -0.697    -0.652  0.1267  0.9335 -0.3355
     1 C(13)  Bbb     0.0018     0.246     0.088     0.082 -0.2613  0.3577  0.8965
              Bcc     0.0127     1.707     0.609     0.569  0.9569 -0.0259  0.2892
 
              Baa    -0.0080    -1.071    -0.382    -0.357  0.1534  0.8435 -0.5148
     2 C(13)  Bbb    -0.0029    -0.385    -0.137    -0.129 -0.0288  0.5245  0.8509
              Bcc     0.0108     1.456     0.520     0.486  0.9877 -0.1157  0.1047
 
              Baa    -0.0033    -0.447    -0.160    -0.149  0.4439  0.8837 -0.1484
     3 C(13)  Bbb    -0.0025    -0.330    -0.118    -0.110 -0.0922  0.2098  0.9734
              Bcc     0.0058     0.777     0.277     0.259  0.8913 -0.4184  0.1746
 
              Baa    -0.0020    -1.046    -0.373    -0.349  0.2943  0.7836 -0.5471
     4 H(1)   Bbb    -0.0016    -0.849    -0.303    -0.283  0.4629  0.3839  0.7989
              Bcc     0.0036     1.895     0.676     0.632  0.8361 -0.4884 -0.2498
 
              Baa    -0.0019    -1.038    -0.370    -0.346  0.4332  0.7383  0.5169
     5 H(1)   Bbb    -0.0018    -0.944    -0.337    -0.315 -0.4573 -0.3142  0.8320
              Bcc     0.0037     1.982     0.707     0.661  0.7767 -0.5968  0.2015
 
              Baa    -0.0013    -0.719    -0.257    -0.240 -0.1215 -0.2217  0.9675
     6 H(1)   Bbb    -0.0011    -0.594    -0.212    -0.198  0.2074  0.9475  0.2432
              Bcc     0.0025     1.313     0.468     0.438  0.9707 -0.2302  0.0692
 
              Baa    -0.0842    -3.248    -1.159    -1.083  0.5066  0.8341 -0.2182
     7 N(14)  Bbb    -0.0833    -3.214    -1.147    -1.072  0.4157 -0.0146  0.9094
              Bcc     0.1675     6.462     2.306     2.156  0.7554 -0.5514 -0.3542
 
              Baa    -0.0043    -2.282    -0.814    -0.761  0.2682 -0.4209  0.8665
     8 H(1)   Bbb    -0.0034    -1.837    -0.656    -0.613 -0.0190  0.8970  0.4416
              Bcc     0.0077     4.119     1.470     1.374  0.9632  0.1349 -0.2326
 
              Baa    -0.0145    -7.739    -2.761    -2.581  0.4443  0.0430  0.8948
     9 H(1)   Bbb    -0.0055    -2.959    -1.056    -0.987  0.8181  0.3877 -0.4248
              Bcc     0.0201    10.698     3.817     3.568 -0.3652  0.9208  0.1370
 
              Baa    -0.0144    -7.688    -2.743    -2.564  0.5703  0.8176  0.0798
    10 H(1)   Bbb    -0.0063    -3.349    -1.195    -1.117  0.6670 -0.5176  0.5359
              Bcc     0.0207    11.037     3.938     3.682 -0.4794  0.2524  0.8405
 
              Baa    -0.0073     0.528     0.188     0.176  0.0084  0.9081 -0.4186
    11 O(17)  Bbb    -0.0021     0.155     0.055     0.052 -0.2620  0.4060  0.8755
              Bcc     0.0094    -0.682    -0.244    -0.228  0.9650  0.1023  0.2413
 
              Baa    -0.0017    -0.887    -0.316    -0.296  0.2293  0.7516 -0.6184
    12 H(1)   Bbb    -0.0013    -0.689    -0.246    -0.230 -0.2701  0.6595  0.7014
              Bcc     0.0030     1.575     0.562     0.526  0.9351  0.0062  0.3543
 
              Baa    -0.0861     6.227     2.222     2.077  0.7326 -0.3939 -0.5551
    13 O(17)  Bbb    -0.0711     5.148     1.837     1.717  0.1812  0.8990 -0.3988
              Bcc     0.1572   -11.375    -4.059    -3.794  0.6561  0.1916  0.7299
 
              Baa    -4.2418  -600.561  -214.295  -200.326  0.0162  0.7856 -0.6185
    14 Cu(63) Bbb     1.7571   248.777    88.770    82.983  0.6763  0.4470  0.5855
              Bcc     2.4847   351.784   125.525   117.342  0.7364 -0.4278 -0.5241
 
              Baa    -0.0084    -0.441    -0.157    -0.147 -0.0382  0.5964  0.8018
    15 Cl(35) Bbb    -0.0051    -0.269    -0.096    -0.090  0.9818  0.1717 -0.0810
              Bcc     0.0136     0.710     0.253     0.237 -0.1860  0.7841 -0.5921
 
              Baa    -0.0150    -2.017    -0.720    -0.673 -0.1208  0.8806 -0.4582
    16 C(13)  Bbb     0.0019     0.260     0.093     0.087  0.1532  0.4726  0.8679
              Bcc     0.0131     1.757     0.627     0.586  0.9808  0.0347 -0.1920
 
              Baa    -0.0079    -1.063    -0.379    -0.355 -0.1544  0.7917 -0.5911
    17 C(13)  Bbb    -0.0026    -0.348    -0.124    -0.116 -0.0206  0.5956  0.8030
              Bcc     0.0105     1.412     0.504     0.471  0.9878  0.1362 -0.0756
 
              Baa    -0.0031    -0.416    -0.148    -0.139 -0.4879  0.8600 -0.1496
    18 C(13)  Bbb    -0.0022    -0.289    -0.103    -0.096  0.1096  0.2304  0.9669
              Bcc     0.0052     0.704     0.251     0.235  0.8660  0.4554 -0.2066
 
              Baa    -0.0021    -1.113    -0.397    -0.371 -0.5346  0.7667  0.3554
    19 H(1)   Bbb    -0.0019    -1.029    -0.367    -0.343  0.4080 -0.1342  0.9031
              Bcc     0.0040     2.142     0.764     0.715  0.7401  0.6278 -0.2411
 
              Baa    -0.0019    -0.990    -0.353    -0.330 -0.3515  0.7182 -0.6005
    20 H(1)   Bbb    -0.0016    -0.843    -0.301    -0.281 -0.4612  0.4254  0.7787
              Bcc     0.0034     1.833     0.654     0.612  0.8147  0.5507  0.1817
 
              Baa    -0.0014    -0.733    -0.262    -0.244  0.1936 -0.2625  0.9453
    21 H(1)   Bbb    -0.0012    -0.623    -0.222    -0.208 -0.2475  0.9193  0.3060
              Bcc     0.0025     1.356     0.484     0.452  0.9494  0.2932 -0.1131
 
              Baa    -0.0805    -3.103    -1.107    -1.035 -0.4394  0.8263 -0.3523
    22 N(14)  Bbb    -0.0796    -3.069    -1.095    -1.024 -0.5184  0.0871  0.8507
              Bcc     0.1601     6.173     2.203     2.059  0.7336  0.5564  0.3901
 
              Baa    -0.0039    -2.058    -0.734    -0.686 -0.2602 -0.5089  0.8206
    23 H(1)   Bbb    -0.0032    -1.719    -0.613    -0.573 -0.0798  0.8583  0.5070
              Bcc     0.0071     3.777     1.348     1.260  0.9623 -0.0664  0.2639
 
              Baa    -0.0141    -7.527    -2.686    -2.511 -0.4462  0.0003  0.8950
    24 H(1)   Bbb    -0.0056    -2.965    -1.058    -0.989  0.8259 -0.3852  0.4118
              Bcc     0.0197    10.491     3.744     3.500  0.3448  0.9228  0.1716
 
              Baa    -0.0139    -7.434    -2.653    -2.480 -0.5977  0.7940  0.1109
    25 H(1)   Bbb    -0.0063    -3.380    -1.206    -1.127  0.6478  0.5599 -0.5166
              Bcc     0.0203    10.814     3.859     3.607  0.4723  0.2370  0.8490
 
              Baa    -0.0120     0.872     0.311     0.291 -0.0169  0.8509 -0.5251
    26 O(17)  Bbb    -0.0048     0.346     0.123     0.115  0.0343  0.5253  0.8502
              Bcc     0.0168    -1.218    -0.435    -0.406  0.9993 -0.0036 -0.0381
 
              Baa    -0.0026    -1.363    -0.486    -0.455 -0.1878  0.7606 -0.6215
    27 H(1)   Bbb    -0.0019    -0.996    -0.355    -0.332  0.6087  0.5867  0.5341
              Bcc     0.0044     2.359     0.842     0.787  0.7709 -0.2779 -0.5732
 
              Baa    -0.0936     6.774     2.417     2.259  0.6930  0.4836  0.5346
    28 O(17)  Bbb    -0.0779     5.634     2.010     1.879 -0.1808  0.8345 -0.5205
              Bcc     0.1715   -12.408    -4.427    -4.139  0.6979 -0.2640 -0.6658
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 10:24:18 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     289
 Leave Link  701 at Thu Jul  1 10:24:28 2021, MaxMem=  4294967296 cpu:       163.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 10:24:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 10:28:02 2021, MaxMem=  4294967296 cpu:      3405.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.98088200D-01-5.83134001D+00 1.81188439D-02
 Polarizability= 1.81230030D+02-4.09470030D-01 1.44380954D+02
                -5.98409464D-01 4.88117273D+00 1.43143019D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000272285   -0.000505518   -0.001098575
      2        6           0.001651970    0.000990764   -0.001721316
      3        6           0.000003192    0.000197947    0.000309295
      4        1           0.000176603   -0.000049876   -0.000040386
      5        1          -0.000159177    0.000047882   -0.000196722
      6        1          -0.000148032   -0.000003129    0.000091488
      7        7          -0.004160177    0.003529911    0.000052763
      8        1          -0.000643803    0.000219419    0.000334264
      9        1           0.006133560   -0.004167206    0.000945951
     10        1          -0.000338219    0.000604234    0.000328298
     11        8          -0.000510804    0.000110091    0.000902947
     12        1           0.000021740   -0.000201808   -0.000206270
     13        8          -0.000295297    0.000752354    0.000513792
     14       29           0.001827264   -0.006032852   -0.001024069
     15       17          -0.000179781    0.002800770   -0.001404497
     16        6           0.000406142   -0.001199797   -0.002071869
     17        6          -0.003921867   -0.000004923   -0.002273153
     18        6           0.000387585    0.000494654    0.000499660
     19        1          -0.000080012   -0.000074347   -0.000128788
     20        1          -0.000121510   -0.000021781   -0.000075556
     21        1           0.000289842   -0.000237643    0.000091274
     22        7           0.002403270   -0.001445099    0.006827352
     23        1           0.000203587    0.000368138   -0.000342513
     24        1          -0.005819346   -0.002685821    0.002551270
     25        1           0.001971526    0.005074194   -0.005676150
     26        8           0.000592345    0.000755353    0.001642574
     27        1           0.000046722   -0.000074630   -0.000218705
     28        8          -0.000009608    0.000758720    0.001387642
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006827352 RMS     0.002028626
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 10:28:03 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006834486 RMS     0.001180547
 Search for a local minimum.
 Step number   1 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11805D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00319  -0.00016   0.00160   0.00241   0.00273
     Eigenvalues ---    0.00312   0.00350   0.00397   0.00787   0.01082
     Eigenvalues ---    0.01252   0.01397   0.01506   0.01684   0.02019
     Eigenvalues ---    0.02238   0.02847   0.03143   0.03422   0.03550
     Eigenvalues ---    0.03922   0.04027   0.04257   0.04397   0.04728
     Eigenvalues ---    0.04750   0.04805   0.04827   0.04988   0.05003
     Eigenvalues ---    0.05293   0.05363   0.05785   0.05840   0.06376
     Eigenvalues ---    0.07880   0.08229   0.09120   0.10016   0.12964
     Eigenvalues ---    0.12983   0.13224   0.13403   0.13762   0.15934
     Eigenvalues ---    0.16109   0.16251   0.17606   0.17746   0.17938
     Eigenvalues ---    0.21101   0.21346   0.23809   0.25260   0.29733
     Eigenvalues ---    0.30499   0.31802   0.32205   0.34006   0.34446
     Eigenvalues ---    0.35950   0.36092   0.36154   0.36261   0.36344
     Eigenvalues ---    0.36579   0.36985   0.37170   0.45264   0.45660
     Eigenvalues ---    0.46096   0.47994   0.50802   0.51280   0.55208
     Eigenvalues ---    0.56167   0.80812   0.83034
 Eigenvalue     1 is  -3.19D-03 should be greater than     0.000000 Eigenvector:
                          D46       D35       D39       D45       D31
   1                   -0.23742  -0.23727  -0.23386  -0.23221  -0.22740
                          D47       D36       D40       D32       D49
   1                   -0.22509  -0.19542  -0.19201  -0.18555  -0.18488
 Eigenvalue     2 is  -1.57D-04 should be greater than     0.000000 Eigenvector:
                          D36       D87       D84       D88       D85
   1                   -0.20282  -0.20045  -0.20028  -0.20003  -0.19985
                          D40       D32       D86       D83       D81
   1                   -0.19514  -0.18379  -0.17945  -0.17928  -0.17735
 RFO step:  Lambda=-3.25710551D-03 EMin=-3.19458917D-03
 I=     1 Eig=   -3.19D-03 Dot1=  1.12D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.57D-04 Dot1=  7.39D-05
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  1.86D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  9.87D-05.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.09675563 RMS(Int)=  0.00372273
 Iteration  2 RMS(Cart)=  0.00608204 RMS(Int)=  0.00068501
 Iteration  3 RMS(Cart)=  0.00002044 RMS(Int)=  0.00068494
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00068494
 ITry= 1 IFail=0 DXMaxC= 5.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86765  -0.00034   0.00000  -0.00123   0.00064   2.86829
    R2        2.46307  -0.00078   0.00000  -0.00199  -0.00199   2.46108
    R3        2.30376  -0.00051   0.00000   0.00125   0.00226   2.30603
    R4        2.88009   0.00004   0.00000  -0.00057  -0.00057   2.87952
    R5        2.77517   0.00060   0.00000  -0.00278  -0.00214   2.77304
    R6        2.05689  -0.00016   0.00000  -0.00046  -0.00046   2.05643
    R7        2.04919  -0.00002   0.00000   0.00014   0.00014   2.04932
    R8        2.05160   0.00017   0.00000  -0.00052  -0.00052   2.05108
    R9        2.05198  -0.00016   0.00000   0.00051   0.00051   2.05248
   R10        1.92185  -0.00515   0.00000   0.00282   0.00282   1.92467
   R11        1.90733   0.00026   0.00000   0.00007   0.00007   1.90740
   R12        3.84114   0.00266   0.00000   0.02260   0.02114   3.86227
   R13        1.81310  -0.00011   0.00000   0.00014   0.00014   1.81324
   R14        3.84104  -0.00020   0.00000  -0.02078  -0.02178   3.81927
   R15        4.65217  -0.00313   0.00000   0.00287   0.00287   4.65504
   R16        3.84182   0.00470   0.00000  -0.03389  -0.03352   3.80830
   R17        3.80998  -0.00047   0.00000   0.02164   0.02199   3.83197
   R18        2.85115  -0.00037   0.00000   0.00252   0.00197   2.85312
   R19        2.45702  -0.00147   0.00000   0.00082   0.00082   2.45784
   R20        2.31088  -0.00093   0.00000  -0.00007  -0.00032   2.31057
   R21        2.87887  -0.00019   0.00000   0.00045   0.00045   2.87933
   R22        2.77477   0.00305   0.00000   0.00059   0.00037   2.77514
   R23        2.05664  -0.00054   0.00000  -0.00038  -0.00038   2.05626
   R24        2.05276   0.00000   0.00000   0.00068   0.00068   2.05344
   R25        2.04947  -0.00006   0.00000   0.00003   0.00003   2.04950
   R26        2.04742  -0.00023   0.00000  -0.00022  -0.00022   2.04720
   R27        1.91764  -0.00425   0.00000  -0.00140  -0.00140   1.91625
   R28        1.92141  -0.00683   0.00000   0.00045   0.00045   1.92185
   R29        1.82092   0.00024   0.00000  -0.00020  -0.00020   1.82072
    A1        2.09299   0.00008   0.00000   0.00622   0.00592   2.09892
    A2        2.12063  -0.00030   0.00000  -0.00608  -0.00548   2.11516
    A3        2.06885   0.00020   0.00000  -0.00007  -0.00038   2.06846
    A4        1.99370   0.00050   0.00000   0.00489   0.00485   1.99854
    A5        1.87584   0.00008   0.00000  -0.00774  -0.00733   1.86851
    A6        1.82593  -0.00025   0.00000   0.00255   0.00234   1.82827
    A7        1.97231  -0.00035   0.00000   0.00786   0.00753   1.97984
    A8        1.90718   0.00022   0.00000  -0.00235  -0.00223   1.90495
    A9        1.88023  -0.00023   0.00000  -0.00628  -0.00623   1.87400
   A10        1.89830   0.00014   0.00000   0.00008   0.00008   1.89838
   A11        1.94475  -0.00019   0.00000   0.00418   0.00418   1.94893
   A12        1.95624  -0.00006   0.00000  -0.00272  -0.00272   1.95352
   A13        1.89762   0.00008   0.00000  -0.00055  -0.00056   1.89707
   A14        1.86419  -0.00010   0.00000  -0.00184  -0.00184   1.86235
   A15        1.90020   0.00013   0.00000   0.00063   0.00063   1.90083
   A16        1.94529  -0.00283   0.00000   0.00440   0.00491   1.95020
   A17        1.91541   0.00051   0.00000  -0.00304  -0.00212   1.91329
   A18        1.94984  -0.00030   0.00000  -0.00823  -0.01095   1.93889
   A19        1.86065  -0.00027   0.00000   0.00147   0.00112   1.86177
   A20        1.85815   0.00320   0.00000  -0.01672  -0.01603   1.84211
   A21        1.93197  -0.00028   0.00000   0.02267   0.02367   1.95564
   A22        1.98517   0.00041   0.00000  -0.00026  -0.00026   1.98490
   A23        2.00232   0.00122   0.00000   0.00983   0.00709   2.00941
   A24        1.41130  -0.00076   0.00000  -0.00938  -0.00701   1.40429
   A25        1.73266  -0.00030   0.00000   0.06768   0.06783   1.80049
   A26        1.70266   0.00116   0.00000  -0.00636  -0.00372   1.69895
   A27        2.79717  -0.00004   0.00000  -0.09170  -0.09203   2.70515
   A28        1.74254   0.00044   0.00000  -0.02711  -0.02677   1.71577
   A29        2.70191   0.00043   0.00000   0.10351   0.10333   2.80524
   A30        1.59300   0.00049   0.00000   0.00178   0.00701   1.60001
   A31        1.83615  -0.00089   0.00000  -0.07642  -0.07646   1.75970
   A32        1.74348   0.00030   0.00000   0.02643   0.02705   1.77053
   A33        1.42922  -0.00074   0.00000   0.00809   0.00716   1.43637
   A34        2.00859  -0.00108   0.00000  -0.00352  -0.00335   2.00524
   A35        2.13983   0.00013   0.00000   0.00272   0.00237   2.14220
   A36        2.13440   0.00094   0.00000   0.00079   0.00096   2.13536
   A37        1.96652   0.00063   0.00000  -0.00146  -0.00126   1.96525
   A38        1.88684  -0.00011   0.00000   0.00217   0.00188   1.88872
   A39        1.83174  -0.00033   0.00000  -0.00048  -0.00047   1.83127
   A40        1.98025  -0.00058   0.00000  -0.00358  -0.00355   1.97670
   A41        1.90370   0.00002   0.00000   0.00385   0.00379   1.90749
   A42        1.88747   0.00038   0.00000  -0.00024  -0.00013   1.88734
   A43        1.93718   0.00009   0.00000  -0.00202  -0.00202   1.93515
   A44        1.90341   0.00023   0.00000   0.00136   0.00136   1.90477
   A45        1.93179  -0.00051   0.00000   0.00093   0.00093   1.93272
   A46        1.89816   0.00002   0.00000   0.00000   0.00000   1.89816
   A47        1.89731   0.00010   0.00000  -0.00058  -0.00058   1.89673
   A48        1.89523   0.00009   0.00000   0.00034   0.00034   1.89557
   A49        1.95442  -0.00107   0.00000   0.00413   0.00468   1.95910
   A50        1.86475   0.00342   0.00000  -0.00423  -0.00446   1.86029
   A51        1.90125   0.00033   0.00000  -0.00860  -0.00872   1.89253
   A52        1.94541  -0.00227   0.00000  -0.00016  -0.00030   1.94511
   A53        1.91076   0.00133   0.00000   0.00695   0.00680   1.91756
   A54        1.88524  -0.00171   0.00000   0.00134   0.00139   1.88663
   A55        1.93555   0.00005   0.00000  -0.00019  -0.00019   1.93536
   A56        1.99399   0.00179   0.00000  -0.01357  -0.01296   1.98103
    D1        0.74024   0.00020   0.00000  -0.04018  -0.04027   0.69997
    D2        2.94336   0.00016   0.00000  -0.03245  -0.03269   2.91066
    D3       -1.34432  -0.00018   0.00000  -0.04170  -0.04179  -1.38610
    D4       -2.44254  -0.00027   0.00000  -0.03821  -0.03828  -2.48082
    D5       -0.23942  -0.00031   0.00000  -0.03048  -0.03070  -0.27013
    D6        1.75609  -0.00065   0.00000  -0.03973  -0.03980   1.71629
    D7       -0.05048  -0.00016   0.00000  -0.00734  -0.00731  -0.05780
    D8        3.13108   0.00031   0.00000  -0.00910  -0.00912   3.12196
    D9       -0.00082   0.00011   0.00000  -0.01261  -0.01308  -0.01390
   D10        3.10014  -0.00036   0.00000  -0.01053  -0.01098   3.08916
   D11        3.10639   0.00008   0.00000  -0.00988  -0.00971   3.09668
   D12        1.01482   0.00001   0.00000  -0.01183  -0.01166   1.00316
   D13       -1.11956   0.00002   0.00000  -0.01372  -0.01355  -1.13312
   D14        0.95456  -0.00014   0.00000  -0.00971  -0.00984   0.94472
   D15       -1.13701  -0.00021   0.00000  -0.01165  -0.01179  -1.14880
   D16        3.01179  -0.00020   0.00000  -0.01355  -0.01368   2.99811
   D17       -1.13860   0.00023   0.00000  -0.00524  -0.00528  -1.14388
   D18        3.05301   0.00016   0.00000  -0.00719  -0.00723   3.04578
   D19        0.91863   0.00017   0.00000  -0.00909  -0.00912   0.90950
   D20       -1.72577  -0.00177   0.00000   0.07864   0.07887  -1.64690
   D21        2.50033  -0.00003   0.00000   0.07604   0.07581   2.57614
   D22        0.35063   0.00018   0.00000   0.05489   0.05465   0.40529
   D23        0.48995  -0.00131   0.00000   0.08465   0.08489   0.57484
   D24       -1.56714   0.00043   0.00000   0.08206   0.08184  -1.48531
   D25        2.56635   0.00063   0.00000   0.06091   0.06068   2.62702
   D26        2.59850  -0.00142   0.00000   0.08233   0.08251   2.68101
   D27        0.54141   0.00033   0.00000   0.07974   0.07945   0.62086
   D28       -1.60829   0.00053   0.00000   0.05859   0.05829  -1.54999
   D29       -0.29246   0.00000   0.00000  -0.05048  -0.05074  -0.34320
   D30        1.42802   0.00038   0.00000  -0.08887  -0.08904   1.33898
   D31       -2.99044  -0.00035   0.00000  -0.15624  -0.15647   3.13627
   D32       -1.47149   0.00071   0.00000  -0.14889  -0.14804  -1.61953
   D33        1.83493  -0.00158   0.00000  -0.06088  -0.06128   1.77364
   D34       -2.72778  -0.00119   0.00000  -0.09927  -0.09959  -2.82737
   D35       -0.86306  -0.00192   0.00000  -0.16665  -0.16701  -1.03007
   D36        0.65590  -0.00086   0.00000  -0.15930  -0.15859   0.49731
   D37       -2.43272  -0.00025   0.00000  -0.05699  -0.05715  -2.48987
   D38       -0.71224   0.00014   0.00000  -0.09538  -0.09545  -0.80769
   D39        1.15248  -0.00059   0.00000  -0.16275  -0.16288   0.98960
   D40        2.67144   0.00046   0.00000  -0.15540  -0.15445   2.51698
   D41        0.16728   0.00002   0.00000   0.03563   0.03617   0.20344
   D42       -1.54173   0.00050   0.00000  -0.03601  -0.03596  -1.57768
   D43        1.70898   0.00104   0.00000  -0.02243  -0.02286   1.68611
   D44        2.99142   0.00008   0.00000  -0.06173  -0.06303   2.92838
   D45        2.96191  -0.00035   0.00000  -0.11096  -0.11149   2.85042
   D46        0.82724   0.00083   0.00000  -0.11046  -0.11099   0.71625
   D47       -1.20526   0.00085   0.00000  -0.10540  -0.10588  -1.31114
   D48        1.48566  -0.00100   0.00000  -0.06834  -0.06784   1.41783
   D49       -0.64900   0.00019   0.00000  -0.06784  -0.06734  -0.71634
   D50       -2.68150   0.00020   0.00000  -0.06278  -0.06223  -2.74373
   D51       -1.54451  -0.00048   0.00000  -0.05627  -0.05614  -1.60065
   D52        2.60400   0.00070   0.00000  -0.05577  -0.05564   2.54837
   D53        0.57151   0.00072   0.00000  -0.05071  -0.05053   0.52097
   D54        0.16787  -0.00026   0.00000  -0.01863  -0.01880   0.14908
   D55       -1.96679   0.00093   0.00000  -0.01814  -0.01829  -1.98509
   D56        2.28390   0.00094   0.00000  -0.01308  -0.01319   2.27070
   D57       -1.67062  -0.00106   0.00000   0.00804   0.00675  -1.66387
   D58       -2.82053  -0.00015   0.00000  -0.07950  -0.07827  -2.89880
   D59        1.71351  -0.00070   0.00000  -0.05369  -0.05391   1.65960
   D60       -0.10382   0.00034   0.00000   0.02585   0.02589  -0.07792
   D61       -0.84376  -0.00012   0.00000   0.00622   0.00626  -0.83750
   D62       -3.04628   0.00027   0.00000   0.01026   0.01033  -3.03595
   D63        1.22556   0.00004   0.00000   0.00979   0.00986   1.23542
   D64        2.32653   0.00024   0.00000   0.00668   0.00677   2.33330
   D65        0.12400   0.00062   0.00000   0.01072   0.01084   0.13485
   D66       -1.88734   0.00039   0.00000   0.01026   0.01038  -1.87697
   D67       -3.09724   0.00009   0.00000   0.00079   0.00082  -3.09643
   D68        0.01575  -0.00028   0.00000   0.00036   0.00033   0.01609
   D69        0.01498  -0.00063   0.00000  -0.02841  -0.02832  -0.01334
   D70       -3.09587  -0.00022   0.00000  -0.02784  -0.02770  -3.12357
   D71       -1.08865   0.00015   0.00000   0.00478   0.00487  -1.08378
   D72        3.10368  -0.00007   0.00000   0.00516   0.00525   3.10893
   D73        1.01975  -0.00001   0.00000   0.00332   0.00341   1.02316
   D74        1.06271   0.00005   0.00000   0.00372   0.00362   1.06633
   D75       -1.02814  -0.00017   0.00000   0.00410   0.00400  -1.02415
   D76       -3.11208  -0.00011   0.00000   0.00226   0.00216  -3.10992
   D77       -3.11538   0.00017   0.00000   0.00379   0.00380  -3.11158
   D78        1.07696  -0.00005   0.00000   0.00417   0.00418   1.08114
   D79       -1.00698   0.00001   0.00000   0.00233   0.00234  -1.00464
   D80       -0.19403  -0.00003   0.00000   0.01041   0.01055  -0.18349
   D81        1.89393   0.00204   0.00000   0.00772   0.00783   1.90177
   D82       -2.30456  -0.00065   0.00000   0.01381   0.01383  -2.29073
   D83       -2.38850  -0.00036   0.00000   0.01321   0.01328  -2.37522
   D84       -0.30054   0.00172   0.00000   0.01052   0.01057  -0.28997
   D85        1.78416  -0.00098   0.00000   0.01660   0.01656   1.80072
   D86        1.78044  -0.00028   0.00000   0.01081   0.01086   1.79130
   D87       -2.41478   0.00179   0.00000   0.00812   0.00815  -2.40663
   D88       -0.33009  -0.00090   0.00000   0.01420   0.01415  -0.31594
         Item               Value     Threshold  Converged?
 Maximum Force            0.006834     0.000450     NO 
 RMS     Force            0.001181     0.000300     NO 
 Maximum Displacement     0.501353     0.001800     NO 
 RMS     Displacement     0.096790     0.001200     NO 
 Predicted change in Energy=-6.325765D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:28:03 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.713249   -0.402968   -0.930562
      2          6           0        2.867344    0.298689    0.406507
      3          6           0        3.942575    1.378055    0.433715
      4          1           0        3.942071    1.846503    1.411775
      5          1           0        3.763731    2.140839   -0.317438
      6          1           0        4.936061    0.964716    0.286035
      7          7           0        1.538684    0.788617    0.791183
      8          1           0        3.136983   -0.491363    1.104593
      9          1           0        1.395391    1.755251    0.504105
     10          1           0        1.447890    0.768545    1.796244
     11          8           0        3.764426   -0.711467   -1.634812
     12          1           0        4.589643   -0.409781   -1.249212
     13          8           0        1.614525   -0.726628   -1.351480
     14         29           0        0.063819   -0.281915   -0.133999
     15         17           0        0.005934   -2.383039    1.150518
     16          6           0       -2.403910   -0.261934   -1.356510
     17          6           0       -2.750878    0.447665   -0.069809
     18          6           0       -3.574590    1.708613   -0.300233
     19          1           0       -3.018045    2.432408   -0.889424
     20          1           0       -3.819380    2.153423    0.658136
     21          1           0       -4.496754    1.475002   -0.818547
     22          7           0       -1.505566    0.695329    0.668072
     23          1           0       -3.342404   -0.269873    0.495218
     24          1           0       -1.264103    1.680196    0.667890
     25          1           0       -1.611006    0.396118    1.634326
     26          8           0       -3.402108   -0.436299   -2.171890
     27          1           0       -3.125777   -0.928095   -2.952966
     28          8           0       -1.278521   -0.671407   -1.603134
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517835   0.000000
     3  C    2.558230   1.523775   0.000000
     4  H    3.472271   2.135726   1.084456   0.000000
     5  H    2.819643   2.172814   1.085383   1.763127   0.000000
     6  H    2.879507   2.176624   1.086128   1.741510   1.766862
     7  N    2.400809   1.467428   2.500782   2.698245   2.829908
     8  H    2.080679   1.088215   2.143310   2.491614   3.056709
     9  H    2.907392   2.073100   2.575923   2.705138   2.536266
    10  H    3.226306   2.041320   2.907136   2.744221   3.422567
    11  O    1.302349   2.447888   2.945615   3.982017   3.141835
    12  H    1.903270   2.491916   2.539153   3.548382   2.838308
    13  O    1.220296   2.389843   3.610600   4.435544   3.729705
    14  Cu   2.769232   2.913589   4.257058   4.686194   4.426368
    15  Cl   3.947295   3.991602   5.491519   5.783636   6.061469
    16  C    5.136793   5.586471   6.795023   7.237429   6.700208
    17  C    5.596531   5.640346   6.776539   6.996242   6.735599
    18  C    6.662808   6.632186   7.560140   7.710394   7.351059
    19  H    6.394433   6.392964   7.163280   7.354047   6.812096
    20  H    7.192659   6.943749   7.803813   7.803992   7.645618
    21  H    7.451406   7.557408   8.532281   8.736482   8.302413
    22  N    4.643306   4.398646   5.495751   5.617388   5.552137
    23  H    6.222660   6.236354   7.469294   7.640857   7.547787
    24  H    4.765915   4.364143   5.220691   5.261679   5.144140
    25  H    5.090812   4.644637   5.766101   5.743675   5.978397
    26  O    6.240160   6.818679   8.001589   8.484740   7.837722
    27  H    6.201621   6.979152   8.170039   8.758073   7.989348
    28  O    4.056925   4.708285   5.967319   6.533309   5.914901
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439238   0.000000
     8  H    2.454971   2.071506   0.000000
     9  H    3.634397   1.018493   2.905341   0.000000
    10  H    3.806121   1.009353   2.217833   1.626644   0.000000
    11  O    2.805703   3.617960   2.818949   4.033856   4.396467
    12  H    2.089552   3.861052   2.767178   4.238482   4.531431
    13  O    4.071204   2.625400   2.899229   3.106596   3.488764
    14  Cu   5.046707   2.043826   3.319988   2.516010   2.597105
    15  Cl   6.021706   3.540882   3.658418   4.412922   3.525432
    16  C    7.620879   4.610888   6.067221   4.686748   5.083120
    17  C    7.712522   4.388382   6.076834   4.385283   4.605949
    18  C    8.563193   5.308780   7.201295   5.034862   5.523065
    19  H    8.173348   5.127403   7.099923   4.677486   5.470450
    20  H    8.843598   5.530755   7.455549   5.232218   5.563929
    21  H    9.510967   6.284016   8.114124   6.045272   6.532611
    22  N    6.458566   3.048166   4.811658   3.092874   3.162441
    23  H    8.372630   5.003300   6.511747   5.152465   5.071281
    24  H    6.252980   2.943761   4.927062   2.665589   3.075580
    25  H    6.708597   3.284127   4.859181   3.487559   3.085735
    26  O    8.805072   5.889961   7.314239   5.914375   6.381240
    27  H    8.891968   6.222776   7.475072   6.292269   6.808231
    28  O    6.698275   3.975056   5.182749   4.180781   4.589395
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959523   0.000000
    13  O    2.168544   2.993690   0.000000
    14  Cu   4.016397   4.662953   2.021068   0.000000
    15  Cl   4.967744   5.537404   3.404593   2.463342   0.000000
    16  C    6.190954   6.995938   4.045218   2.754019   4.073282
    17  C    6.800148   7.483946   4.698765   2.908424   4.135468
    18  C    7.842133   8.487806   5.827729   4.150645   5.627294
    19  H    7.512753   8.129230   5.626162   4.175655   6.041054
    20  H    8.424923   8.995535   6.469975   4.651622   5.954406
    21  H    8.584523   9.289805   6.517585   4.934997   6.247871
    22  N    5.920741   6.484506   3.979387   2.015265   3.463197
    23  H    7.432299   8.122805   5.309431   3.463873   4.013260
    24  H    6.025661   6.504585   4.261121   2.501256   4.284367
    25  H    6.388214   6.885660   4.536479   2.528190   3.251503
    26  O    7.191898   8.044882   5.091559   4.023616   5.142271
    27  H    7.018502   7.918279   5.007575   4.305537   5.363120
    28  O    5.043206   5.884646   2.904495   2.027792   3.487422
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509807   0.000000
    18  C    2.523741   1.523675   0.000000
    19  H    2.802642   2.163873   1.086631   0.000000
    20  H    3.449102   2.140376   1.084550   1.764912   0.000000
    21  H    2.772426   2.159655   1.083333   1.763018   1.760592
    22  N    2.412945   1.468539   2.499043   2.780436   2.734935
    23  H    2.075989   1.088126   2.145008   3.053647   2.475158
    24  H    3.028072   2.067325   2.505278   2.463201   2.598746
    25  H    3.163357   2.050864   3.053003   3.534904   2.986300
    26  O    1.300634   2.371548   2.851929   3.165707   3.858733
    27  H    1.874443   3.216498   3.767049   3.944970   4.797593
    28  O    1.222699   2.402342   3.554431   3.628910   4.421422
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.430033   0.000000
    23  H    2.470443   2.082178   0.000000
    24  H    3.563935   1.014035   2.855156   0.000000
    25  H    3.938035   1.017002   2.176890   1.644140   0.000000
    26  O    2.585122   3.597616   2.672962   4.137024   4.288152
    27  H    3.494309   4.286316   3.517123   4.835247   5.009124
    28  O    3.947109   2.660431   2.970509   3.269219   3.425099
                   26         27         28
    26  O    0.000000
    27  H    0.963484   0.000000
    28  O    2.210968   2.302236   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 7.58D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.538982    0.236773    0.890865
      2          6           0        2.794780   -0.610184   -0.342445
      3          6           0        3.833797   -1.708189   -0.150823
      4          1           0        3.909627   -2.280845   -1.068625
      5          1           0        3.562283   -2.380208    0.657092
      6          1           0        4.821629   -1.301938    0.046207
      7          7           0        1.493030   -1.111527   -0.797908
      8          1           0        3.152569    0.092856   -1.092068
      9          1           0        1.293687   -2.037702   -0.424023
     10          1           0        1.496706   -1.199787   -1.803389
     11          8           0        3.529241    0.598605    1.655442
     12          1           0        4.376940    0.239377    1.385172
     13          8           0        1.416493    0.627403    1.167540
     14         29           0       -0.027427    0.084388   -0.138196
     15         17           0        0.099687    2.032904   -1.639923
     16          6           0       -2.597517    0.249836    0.837452
     17          6           0       -2.845298   -0.589063   -0.393146
     18          6           0       -3.725672   -1.799753   -0.108972
     19          1           0       -3.249073   -2.466081    0.604910
     20          1           0       -3.894048   -2.341674   -1.033212
     21          1           0       -4.684303   -1.491618    0.290640
     22          7           0       -1.545105   -0.941943   -0.977596
     23          1           0       -3.359150    0.074424   -1.085794
     24          1           0       -1.335449   -1.925676   -0.848832
     25          1           0       -1.550931   -0.748249   -1.975965
     26          8           0       -3.661267    0.533219    1.530112
     27          1           0       -3.443564    1.101756    2.276887
     28          8           0       -1.487732    0.660337    1.145445
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8385679      0.3011448      0.2934729
 Leave Link  202 at Thu Jul  1 10:28:03 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.9335233198 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2215
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       6.95%
 GePol: Cavity surface area                          =    299.237 Ang**2
 GePol: Cavity volume                                =    306.517 Ang**3
 Leave Link  301 at Thu Jul  1 10:28:03 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.44D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:28:05 2021, MaxMem=  4294967296 cpu:        16.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:28:05 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999563    0.029373   -0.003069   -0.000821 Ang=   3.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04745806908    
 Leave Link  401 at Thu Jul  1 10:28:19 2021, MaxMem=  4294967296 cpu:       207.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14718675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    284.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.49D-15 for   1623    459.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2200.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.63D-12 for   1692   1616.
 E= -2747.56555059382    
 DIIS: error= 4.05D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56555059382     IErMin= 1 ErrMin= 4.05D-03
 ErrMax= 4.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-02 BMatP= 7.94D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.05D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.439 Goal=   None    Shift=    0.000
 Gap=     0.441 Goal=   None    Shift=    0.000
 GapD=    0.439 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.80D-03 MaxDP=3.36D-01              OVMax= 2.30D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.63D-03    CP:  9.82D-01
 E= -2747.58685515087     Delta-E=       -0.021304557049 Rises=F Damp=F
 DIIS: error= 5.70D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58685515087     IErMin= 2 ErrMin= 5.70D-04
 ErrMax= 5.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 7.94D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03
 Coeff-Com: -0.916D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.911D-01 0.109D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.16D-04 MaxDP=3.82D-02 DE=-2.13D-02 OVMax= 8.16D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.57D-04    CP:  9.82D-01  1.08D+00
 E= -2747.58777984051     Delta-E=       -0.000924689646 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58777984051     IErMin= 3 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.49D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com: -0.109D-01 0.742D-02 0.100D+01
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.109D-01 0.741D-02 0.100D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=1.84D-02 DE=-9.25D-04 OVMax= 3.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.05D-04    CP:  9.84D-01  1.09D+00  1.17D+00
 E= -2747.58785161733     Delta-E=       -0.000071776816 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58785161733     IErMin= 4 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.21D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
 Coeff-Com:  0.316D-02-0.108D+00 0.558D+00 0.547D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.315D-02-0.108D+00 0.557D+00 0.547D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.82D-05 MaxDP=5.69D-03 DE=-7.18D-05 OVMax= 2.13D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.20D-05    CP:  9.83D-01  1.08D+00  1.21D+00  8.66D-01
 E= -2747.58789513003     Delta-E=       -0.000043512704 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58789513003     IErMin= 5 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 1.15D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com:  0.162D-02-0.182D-01-0.162D-01 0.816D-01 0.951D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.162D-02-0.182D-01-0.162D-01 0.814D-01 0.951D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.25D-05 MaxDP=6.36D-03 DE=-4.35D-05 OVMax= 3.10D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.45D-05    CP:  9.83D-01  1.08D+00  1.25D+00  1.15D+00  1.63D+00
 E= -2747.58792861613     Delta-E=       -0.000033486093 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58792861613     IErMin= 6 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 2.06D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.158D-02 0.656D-01-0.366D+00-0.332D+00 0.261D+00 0.137D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.158D-02 0.655D-01-0.366D+00-0.332D+00 0.261D+00 0.137D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.20D-02 DE=-3.35D-05 OVMax= 5.87D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.60D-05    CP:  9.83D-01  1.08D+00  1.29D+00  1.66D+00  2.97D+00
                    CP:  2.17D+00
 E= -2747.58798220467     Delta-E=       -0.000053588543 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58798220467     IErMin= 7 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.62D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.177D-02 0.186D-01 0.387D-01-0.721D-01-0.107D+01-0.503D-01
 Coeff-Com:  0.214D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.177D-02 0.186D-01 0.386D-01-0.720D-01-0.107D+01-0.502D-01
 Coeff:      0.214D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.21D-04 MaxDP=2.31D-02 DE=-5.36D-05 OVMax= 1.15D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.68D-04    CP:  9.84D-01  1.07D+00  1.38D+00  2.63D+00  3.00D+00
                    CP:  3.00D+00  2.99D+00
 E= -2747.58805710454     Delta-E=       -0.000074899868 Rises=F Damp=F
 DIIS: error= 7.64D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58805710454     IErMin= 8 ErrMin= 7.64D-05
 ErrMax= 7.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.489D-03-0.473D-01 0.334D+00 0.242D+00-0.778D+00-0.117D+01
 Coeff-Com:  0.108D+01 0.134D+01
 Coeff:      0.489D-03-0.473D-01 0.334D+00 0.242D+00-0.778D+00-0.117D+01
 Coeff:      0.108D+01 0.134D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.21D-04 MaxDP=2.35D-02 DE=-7.49D-05 OVMax= 1.18D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.59D-05    CP:  9.83D-01  1.07D+00  1.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00
 E= -2747.58809553225     Delta-E=       -0.000038427713 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58809553225     IErMin= 9 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 5.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-03-0.275D-01 0.141D+00 0.128D+00-0.209D-01-0.517D+00
 Coeff-Com: -0.187D+00 0.656D+00 0.827D+00
 Coeff:      0.748D-03-0.275D-01 0.141D+00 0.128D+00-0.209D-01-0.517D+00
 Coeff:     -0.187D+00 0.656D+00 0.827D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.77D-05 MaxDP=7.99D-03 DE=-3.84D-05 OVMax= 4.06D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.05D-05    CP:  9.83D-01  1.07D+00  1.50D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.43D+00  1.30D+00
 E= -2747.58810026962     Delta-E=       -0.000004737374 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58810026962     IErMin=10 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 1.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-03-0.202D-02-0.701D-02 0.351D-02 0.131D+00 0.284D-01
 Coeff-Com: -0.283D+00 0.520D-02 0.288D+00 0.836D+00
 Coeff:      0.206D-03-0.202D-02-0.701D-02 0.351D-02 0.131D+00 0.284D-01
 Coeff:     -0.283D+00 0.520D-02 0.288D+00 0.836D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.56D-05 MaxDP=2.82D-03 DE=-4.74D-06 OVMax= 1.17D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.83D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.52D+00  1.38D+00  1.39D+00
 E= -2747.58810096777     Delta-E=       -0.000000698141 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58810096777     IErMin=11 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 3.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-03 0.741D-02-0.408D-01-0.348D-01 0.227D-01 0.155D+00
 Coeff-Com: -0.134D-01-0.164D+00-0.229D+00 0.430D+00 0.868D+00
 Coeff:     -0.176D-03 0.741D-02-0.408D-01-0.348D-01 0.227D-01 0.155D+00
 Coeff:     -0.134D-01-0.164D+00-0.229D+00 0.430D+00 0.868D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=3.93D-03 DE=-6.98D-07 OVMax= 6.10D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.73D-06    CP:  9.83D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.57D+00  1.37D+00  1.81D+00
                    CP:  1.40D+00
 E= -2747.58810128734     Delta-E=       -0.000000319577 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58810128734     IErMin=12 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-08 BMatP= 2.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-04 0.458D-03 0.537D-03 0.701D-04-0.230D-01-0.535D-03
 Coeff-Com:  0.392D-01 0.195D-02-0.724D-01-0.543D-01 0.743D-01 0.103D+01
 Coeff:     -0.379D-04 0.458D-03 0.537D-03 0.701D-04-0.230D-01-0.535D-03
 Coeff:      0.392D-01 0.195D-02-0.724D-01-0.543D-01 0.743D-01 0.103D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.50D-06 MaxDP=6.84D-04 DE=-3.20D-07 OVMax= 2.59D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.79D-06    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.58D+00  1.38D+00  1.90D+00
                    CP:  1.49D+00  1.75D+00
 E= -2747.58810146844     Delta-E=       -0.000000181100 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58810146844     IErMin=13 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 9.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.943D-04-0.411D-02 0.231D-01 0.194D-01-0.122D-01-0.888D-01
 Coeff-Com:  0.927D-02 0.978D-01 0.140D+00-0.344D+00-0.593D+00 0.248D+00
 Coeff-Com:  0.150D+01
 Coeff:      0.943D-04-0.411D-02 0.231D-01 0.194D-01-0.122D-01-0.888D-01
 Coeff:      0.927D-02 0.978D-01 0.140D+00-0.344D+00-0.593D+00 0.248D+00
 Coeff:      0.150D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.87D-06 MaxDP=9.90D-04 DE=-1.81D-07 OVMax= 4.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.38D+00  2.02D+00
                    CP:  1.64D+00  3.00D+00  2.70D+00
 E= -2747.58810173885     Delta-E=       -0.000000270408 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58810173885     IErMin=14 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 7.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-04-0.537D-03-0.420D-03-0.186D-02 0.337D-01 0.699D-03
 Coeff-Com: -0.475D-01-0.937D-03 0.130D+00-0.135D+00-0.286D+00-0.121D+01
 Coeff-Com:  0.810D+00 0.171D+01
 Coeff:      0.455D-04-0.537D-03-0.420D-03-0.186D-02 0.337D-01 0.699D-03
 Coeff:     -0.475D-01-0.937D-03 0.130D+00-0.135D+00-0.286D+00-0.121D+01
 Coeff:      0.810D+00 0.171D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.49D-03 DE=-2.70D-07 OVMax= 7.69D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.38D+00  2.17D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58810201861     Delta-E=       -0.000000279754 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58810201861     IErMin=15 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04 0.178D-02-0.117D-01-0.105D-01 0.251D-01 0.442D-01
 Coeff-Com: -0.328D-01-0.481D-01 0.180D-02 0.882D-01 0.159D+00-0.685D+00
 Coeff-Com: -0.287D+00 0.783D+00 0.971D+00
 Coeff:     -0.233D-04 0.178D-02-0.117D-01-0.105D-01 0.251D-01 0.442D-01
 Coeff:     -0.328D-01-0.481D-01 0.180D-02 0.882D-01 0.159D+00-0.685D+00
 Coeff:     -0.287D+00 0.783D+00 0.971D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.21D-06 MaxDP=7.28D-04 DE=-2.80D-07 OVMax= 3.63D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.55D-06    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.39D+00  2.20D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2747.58810206788     Delta-E=       -0.000000049274 Rises=F Damp=F
 DIIS: error= 8.76D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58810206788     IErMin=16 ErrMin= 8.76D-07
 ErrMax= 8.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04 0.854D-03-0.503D-02-0.384D-02 0.466D-02 0.185D-01
 Coeff-Com: -0.711D-02-0.216D-01-0.210D-01 0.777D-01 0.166D+00-0.273D-01
 Coeff-Com: -0.328D+00-0.962D-01 0.406D+00 0.836D+00
 Coeff:     -0.176D-04 0.854D-03-0.503D-02-0.384D-02 0.466D-02 0.185D-01
 Coeff:     -0.711D-02-0.216D-01-0.210D-01 0.777D-01 0.166D+00-0.273D-01
 Coeff:     -0.328D+00-0.962D-01 0.406D+00 0.836D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=6.47D-04 DE=-4.93D-08 OVMax= 9.53D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.86D-07    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  1.40D+00  2.16D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.43D+00
 E= -2747.58810207193     Delta-E=       -0.000000004048 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58810207193     IErMin=17 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-10 BMatP= 2.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-06-0.107D-03 0.744D-03 0.857D-03-0.270D-02-0.324D-02
 Coeff-Com:  0.369D-02 0.141D-02-0.531D-03-0.223D-02 0.299D-01 0.927D-01
 Coeff-Com: -0.241D-01-0.165D+00-0.613D-01 0.194D+00 0.936D+00
 Coeff:      0.775D-06-0.107D-03 0.744D-03 0.857D-03-0.270D-02-0.324D-02
 Coeff:      0.369D-02 0.141D-02-0.531D-03-0.223D-02 0.299D-01 0.927D-01
 Coeff:     -0.241D-01-0.165D+00-0.613D-01 0.194D+00 0.936D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=2.72D-04 DE=-4.05D-09 OVMax= 1.87D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.41D-07    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  1.40D+00  2.14D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.57D+00  1.30D+00
 E= -2747.58810207223     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58810207223     IErMin=18 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-11 BMatP= 4.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05-0.135D-03 0.892D-03 0.626D-03-0.148D-02-0.339D-02
 Coeff-Com:  0.295D-02 0.293D-02 0.380D-02-0.209D-01-0.210D-01 0.242D-01
 Coeff-Com:  0.659D-01-0.204D-01-0.981D-01-0.135D+00 0.278D+00 0.921D+00
 Coeff:      0.190D-05-0.135D-03 0.892D-03 0.626D-03-0.148D-02-0.339D-02
 Coeff:      0.295D-02 0.293D-02 0.380D-02-0.209D-01-0.210D-01 0.242D-01
 Coeff:      0.659D-01-0.204D-01-0.981D-01-0.135D+00 0.278D+00 0.921D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=5.81D-05 DE=-3.04D-10 OVMax= 4.97D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.98D-08    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.40D+00  2.13D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.61D+00  1.38D+00  1.30D+00
 E= -2747.58810207222     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.59D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58810207223     IErMin=19 ErrMin= 3.59D-08
 ErrMax= 3.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 7.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-09-0.566D-05 0.565D-04-0.120D-04-0.353D-04-0.116D-03
 Coeff-Com:  0.147D-03 0.389D-03 0.378D-04-0.232D-02-0.600D-02-0.350D-02
 Coeff-Com:  0.720D-02 0.133D-01-0.325D-02-0.260D-01-0.491D-01 0.789D-01
 Coeff-Com:  0.990D+00
 Coeff:      0.374D-09-0.566D-05 0.565D-04-0.120D-04-0.353D-04-0.116D-03
 Coeff:      0.147D-03 0.389D-03 0.378D-04-0.232D-02-0.600D-02-0.350D-02
 Coeff:      0.720D-02 0.133D-01-0.325D-02-0.260D-01-0.491D-01 0.789D-01
 Coeff:      0.990D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.38D-08 MaxDP=1.86D-05 DE= 1.46D-11 OVMax= 1.13D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.78D-08    CP:  9.84D-01  1.07D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  1.40D+00  2.13D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.61D+00  1.36D+00  1.27D+00  1.32D+00
 E= -2747.58810207231     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 3.04D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58810207231     IErMin=20 ErrMin= 3.04D-08
 ErrMax= 3.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 5.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-06 0.135D-04-0.957D-04-0.618D-04 0.195D-03 0.367D-03
 Coeff-Com: -0.435D-03-0.256D-03-0.348D-03 0.260D-02 0.207D-02-0.376D-02
 Coeff-Com: -0.794D-02 0.386D-02 0.128D-01 0.152D-01-0.417D-01-0.116D+00
 Coeff-Com:  0.855D-01 0.105D+01
 Coeff:     -0.129D-06 0.135D-04-0.957D-04-0.618D-04 0.195D-03 0.367D-03
 Coeff:     -0.435D-03-0.256D-03-0.348D-03 0.260D-02 0.207D-02-0.376D-02
 Coeff:     -0.794D-02 0.386D-02 0.128D-01 0.152D-01-0.417D-01-0.116D+00
 Coeff:      0.855D-01 0.105D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.08D-08 MaxDP=4.70D-06 DE=-9.00D-11 OVMax= 1.04D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58810207242     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 2.86D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58810207242     IErMin=20 ErrMin= 2.86D-08
 ErrMax= 2.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D-05-0.446D-04-0.170D-04 0.803D-04 0.145D-03-0.171D-03
 Coeff-Com: -0.194D-03-0.692D-04 0.120D-02 0.205D-02-0.440D-03-0.353D-02
 Coeff-Com: -0.197D-02 0.401D-02 0.902D-02-0.362D-03-0.456D-01-0.201D+00
 Coeff-Com:  0.245D+00 0.992D+00
 Coeff:      0.544D-05-0.446D-04-0.170D-04 0.803D-04 0.145D-03-0.171D-03
 Coeff:     -0.194D-03-0.692D-04 0.120D-02 0.205D-02-0.440D-03-0.353D-02
 Coeff:     -0.197D-02 0.401D-02 0.902D-02-0.362D-03-0.456D-01-0.201D+00
 Coeff:      0.245D+00 0.992D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=5.04D-06 DE=-1.11D-10 OVMax= 1.00D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.00D+00
 E= -2747.58810207243     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58810207243     IErMin=20 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 8.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.745D-06-0.699D-04-0.681D-04 0.197D-03 0.158D-04
 Coeff-Com:  0.864D-04-0.111D-02-0.578D-03 0.174D-02 0.336D-02-0.207D-02
 Coeff-Com: -0.585D-02-0.671D-02 0.218D-01 0.571D-01-0.605D-01-0.570D+00
 Coeff-Com:  0.556D-01 0.151D+01
 Coeff:      0.108D-04-0.745D-06-0.699D-04-0.681D-04 0.197D-03 0.158D-04
 Coeff:      0.864D-04-0.111D-02-0.578D-03 0.174D-02 0.336D-02-0.207D-02
 Coeff:     -0.585D-02-0.671D-02 0.218D-01 0.571D-01-0.605D-01-0.570D+00
 Coeff:      0.556D-01 0.151D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=3.86D-06 DE=-1.18D-11 OVMax= 1.58D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.79D+00
 E= -2747.58810207244     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58810207244     IErMin=20 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 5.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04 0.132D-04 0.206D-04 0.118D-04 0.457D-04-0.324D-04
 Coeff-Com: -0.482D-03-0.138D-02-0.709D-03 0.179D-02 0.300D-02-0.149D-02
 Coeff-Com: -0.633D-02-0.651D-02 0.260D-01 0.180D+00-0.103D+00-0.831D+00
 Coeff-Com: -0.248D+00 0.199D+01
 Coeff:     -0.136D-04 0.132D-04 0.206D-04 0.118D-04 0.457D-04-0.324D-04
 Coeff:     -0.482D-03-0.138D-02-0.709D-03 0.179D-02 0.300D-02-0.149D-02
 Coeff:     -0.633D-02-0.651D-02 0.260D-01 0.180D+00-0.103D+00-0.831D+00
 Coeff:     -0.248D+00 0.199D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=2.40D-06 DE=-1.00D-11 OVMax= 2.32D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  1.58D+00  1.86D+00
 E= -2747.58810207235     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58810207244     IErMin=20 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 3.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-04 0.190D-04-0.926D-04 0.398D-04-0.294D-04 0.499D-03
 Coeff-Com: -0.110D-03-0.989D-03-0.127D-02 0.167D-02 0.244D-02 0.181D-02
 Coeff-Com: -0.122D-01-0.211D-01 0.670D-01 0.271D+00-0.170D+00-0.866D+00
 Coeff-Com:  0.346D+00 0.138D+01
 Coeff:      0.221D-04 0.190D-04-0.926D-04 0.398D-04-0.294D-04 0.499D-03
 Coeff:     -0.110D-03-0.989D-03-0.127D-02 0.167D-02 0.244D-02 0.181D-02
 Coeff:     -0.122D-01-0.211D-01 0.670D-01 0.271D+00-0.170D+00-0.866D+00
 Coeff:      0.346D+00 0.138D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.67D-06 DE= 8.91D-11 OVMax= 1.69D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.69D-09    CP:  1.00D+00  1.38D+00  2.62D+00  1.70D+00
 E= -2747.58810207242     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 4.61D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58810207244     IErMin=20 ErrMin= 4.61D-09
 ErrMax= 4.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-14 BMatP= 1.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-05-0.119D-04-0.280D-04 0.153D-04 0.204D-03 0.554D-03
 Coeff-Com:  0.396D-04-0.780D-03-0.856D-03 0.959D-03 0.248D-02 0.469D-03
 Coeff-Com: -0.128D-01-0.604D-01 0.653D-01 0.313D+00 0.213D-01-0.796D+00
 Coeff-Com:  0.163D+00 0.130D+01
 Coeff:      0.305D-05-0.119D-04-0.280D-04 0.153D-04 0.204D-03 0.554D-03
 Coeff:      0.396D-04-0.780D-03-0.856D-03 0.959D-03 0.248D-02 0.469D-03
 Coeff:     -0.128D-01-0.604D-01 0.653D-01 0.313D+00 0.213D-01-0.796D+00
 Coeff:      0.163D+00 0.130D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.65D-09 MaxDP=1.27D-06 DE=-6.82D-11 OVMax= 8.91D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.75D-09    CP:  1.00D+00  1.67D+00  3.00D+00  1.81D+00  1.18D+00
 E= -2747.58810207248     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.34D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58810207248     IErMin=20 ErrMin= 1.34D-09
 ErrMax= 1.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-15 BMatP= 3.87D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.54D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.67D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.86D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.91D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com:  0.156D-03 0.152D-03-0.179D-03-0.388D-03 0.187D-03 0.756D-03
 Coeff-Com:  0.458D-03-0.363D-02-0.152D-01-0.103D-01 0.638D-01 0.119D+00
 Coeff-Com: -0.158D+00-0.219D+00 0.129D+00 0.109D+01
 Coeff:      0.156D-03 0.152D-03-0.179D-03-0.388D-03 0.187D-03 0.756D-03
 Coeff:      0.458D-03-0.363D-02-0.152D-01-0.103D-01 0.638D-01 0.119D+00
 Coeff:     -0.158D+00-0.219D+00 0.129D+00 0.109D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.55D-09 MaxDP=7.62D-07 DE=-6.55D-11 OVMax= 2.67D-07

 Error on total polarization charges =  0.01517
 SCF Done:  E(UBHandHLYP) =  -2747.58810207     A.U. after   26 cycles
            NFock= 26  Conv=0.36D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739133096818D+03 PE=-9.632854697214D+03 EE= 2.583199975004D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:32:14 2021, MaxMem=  4294967296 cpu:      3698.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15687651D+03


 **** Warning!!: The largest beta MO coefficient is  0.15775406D+03

 Leave Link  801 at Thu Jul  1 10:32:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:32:16 2021, MaxMem=  4294967296 cpu:        21.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:32:16 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     281
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 10:36:36 2021, MaxMem=  4294967296 cpu:      4129.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.89D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 6.62D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 5.28D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-03 4.47D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-05 5.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-07 4.04D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-09 3.33D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.12D-11 2.76D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.55D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-15 4.02D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.58D-15 3.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 10:54:01 2021, MaxMem=  4294967296 cpu:     16619.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     281
 Leave Link  701 at Thu Jul  1 10:54:12 2021, MaxMem=  4294967296 cpu:       167.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 10:54:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 10:57:45 2021, MaxMem=  4294967296 cpu:      3387.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.22528024D-01-5.87734980D+00 4.54531515D-01
 Polarizability= 1.81456823D+02-2.55075854D-01 1.44594193D+02
                -3.48116725D-01 4.84963423D+00 1.42712012D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000538906   -0.000145804   -0.001163102
      2        6           0.001463856    0.001225937   -0.002127115
      3        6           0.000037759    0.000124384    0.000412874
      4        1           0.000078489   -0.000065867   -0.000086231
      5        1          -0.000225933   -0.000079143   -0.000150997
      6        1          -0.000236312    0.000027576    0.000015267
      7        7          -0.004001736    0.003852558   -0.000038061
      8        1          -0.000628801   -0.000296305    0.000215426
      9        1           0.006002705   -0.004607011    0.002262153
     10        1          -0.000257218    0.000762309    0.000223391
     11        8          -0.000575162    0.000314786    0.000862451
     12        1           0.000359194   -0.000356062   -0.000095793
     13        8          -0.000076701    0.000392378    0.000653131
     14       29           0.003457351   -0.006257057   -0.001264236
     15       17           0.000022218    0.002721271   -0.001361843
     16        6           0.000488342   -0.001327201   -0.002076534
     17        6          -0.003825492    0.000342253   -0.002348753
     18        6           0.000501988    0.000447895    0.000423124
     19        1          -0.000218907   -0.000118319   -0.000007466
     20        1          -0.000106761   -0.000103565   -0.000054502
     21        1           0.000262816   -0.000311182    0.000094234
     22        7           0.002043901   -0.001667323    0.006113337
     23        1          -0.000027129    0.000507664   -0.000251459
     24        1          -0.005550918   -0.002244736    0.002388292
     25        1           0.001642446    0.005218476   -0.005602015
     26        8           0.000505542    0.000457682    0.001689551
     27        1           0.000088443   -0.000090758   -0.000245574
     28        8          -0.000685074    0.001275162    0.001520450
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006257057 RMS     0.002045380
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 10:57:46 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007025863 RMS     0.001205138
 Search for a local minimum.
 Step number   2 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12051D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.59511.
 Iteration  1 RMS(Cart)=  0.05731095 RMS(Int)=  0.00128769
 Iteration  2 RMS(Cart)=  0.00219529 RMS(Int)=  0.00016435
 Iteration  3 RMS(Cart)=  0.00000207 RMS(Int)=  0.00016435
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016435
 ITry= 1 IFail=0 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86829  -0.00077  -0.00038   0.00000  -0.00083   2.86746
    R2        2.46108  -0.00058   0.00118   0.00000   0.00118   2.46227
    R3        2.30603  -0.00120  -0.00135   0.00000  -0.00159   2.30444
    R4        2.87952  -0.00021   0.00034   0.00000   0.00034   2.87986
    R5        2.77304   0.00035   0.00127   0.00000   0.00111   2.77415
    R6        2.05643   0.00019   0.00028   0.00000   0.00028   2.05670
    R7        2.04932  -0.00011  -0.00008   0.00000  -0.00008   2.04924
    R8        2.05108   0.00010   0.00031   0.00000   0.00031   2.05139
    R9        2.05248  -0.00023  -0.00030   0.00000  -0.00030   2.05218
   R10        1.92467  -0.00585  -0.00168   0.00000  -0.00168   1.92300
   R11        1.90740   0.00023  -0.00004   0.00000  -0.00004   1.90736
   R12        3.86227   0.00290  -0.01258   0.00000  -0.01223   3.85004
   R13        1.81324   0.00016  -0.00008   0.00000  -0.00008   1.81315
   R14        3.81927  -0.00035   0.01296   0.00000   0.01320   3.83247
   R15        4.65504  -0.00303  -0.00171   0.00000  -0.00171   4.65333
   R16        3.80830   0.00514   0.01995   0.00000   0.01987   3.82816
   R17        3.83197  -0.00028  -0.01308   0.00000  -0.01316   3.81881
   R18        2.85312  -0.00027  -0.00117   0.00000  -0.00105   2.85207
   R19        2.45784  -0.00141  -0.00049   0.00000  -0.00049   2.45735
   R20        2.31057  -0.00105   0.00019   0.00000   0.00025   2.31081
   R21        2.87933  -0.00040  -0.00027   0.00000  -0.00027   2.87906
   R22        2.77514   0.00320  -0.00022   0.00000  -0.00017   2.77497
   R23        2.05626  -0.00044   0.00022   0.00000   0.00022   2.05648
   R24        2.05344  -0.00020  -0.00040   0.00000  -0.00040   2.05303
   R25        2.04950  -0.00007  -0.00002   0.00000  -0.00002   2.04948
   R26        2.04720  -0.00020   0.00013   0.00000   0.00013   2.04733
   R27        1.91625  -0.00350   0.00083   0.00000   0.00083   1.91708
   R28        1.92185  -0.00703  -0.00027   0.00000  -0.00027   1.92159
   R29        1.82072   0.00027   0.00012   0.00000   0.00012   1.82084
    A1        2.09892  -0.00003  -0.00353   0.00000  -0.00346   2.09546
    A2        2.11516  -0.00021   0.00326   0.00000   0.00312   2.11827
    A3        2.06846   0.00022   0.00023   0.00000   0.00030   2.06877
    A4        1.99854   0.00039  -0.00288   0.00000  -0.00288   1.99567
    A5        1.86851   0.00030   0.00436   0.00000   0.00426   1.87277
    A6        1.82827  -0.00045  -0.00139   0.00000  -0.00134   1.82693
    A7        1.97984  -0.00055  -0.00448   0.00000  -0.00440   1.97544
    A8        1.90495   0.00043   0.00132   0.00000   0.00130   1.90624
    A9        1.87400  -0.00014   0.00371   0.00000   0.00370   1.87769
   A10        1.89838   0.00016  -0.00005   0.00000  -0.00005   1.89834
   A11        1.94893  -0.00040  -0.00249   0.00000  -0.00249   1.94644
   A12        1.95352  -0.00003   0.00162   0.00000   0.00162   1.95514
   A13        1.89707   0.00013   0.00033   0.00000   0.00033   1.89740
   A14        1.86235  -0.00002   0.00109   0.00000   0.00110   1.86345
   A15        1.90083   0.00017  -0.00037   0.00000  -0.00038   1.90045
   A16        1.95020  -0.00276  -0.00292   0.00000  -0.00305   1.94715
   A17        1.91329   0.00071   0.00126   0.00000   0.00105   1.91434
   A18        1.93889  -0.00060   0.00652   0.00000   0.00717   1.94606
   A19        1.86177  -0.00045  -0.00067   0.00000  -0.00058   1.86119
   A20        1.84211   0.00321   0.00954   0.00000   0.00938   1.85149
   A21        1.95564  -0.00011  -0.01409   0.00000  -0.01433   1.94131
   A22        1.98490   0.00072   0.00016   0.00000   0.00016   1.98506
   A23        2.00941   0.00128  -0.00422   0.00000  -0.00356   2.00585
   A24        1.40429  -0.00079   0.00417   0.00000   0.00360   1.40790
   A25        1.80049  -0.00076  -0.04036   0.00000  -0.04042   1.76007
   A26        1.69895   0.00125   0.00221   0.00000   0.00158   1.70053
   A27        2.70515   0.00047   0.05477   0.00000   0.05487   2.76002
   A28        1.71577   0.00036   0.01593   0.00000   0.01586   1.73163
   A29        2.80524   0.00015  -0.06149   0.00000  -0.06146   2.74377
   A30        1.60001   0.00069  -0.00417   0.00000  -0.00543   1.59458
   A31        1.75970  -0.00053   0.04550   0.00000   0.04550   1.80520
   A32        1.77053   0.00029  -0.01610   0.00000  -0.01624   1.75428
   A33        1.43637  -0.00092  -0.00426   0.00000  -0.00404   1.43233
   A34        2.00524  -0.00099   0.00199   0.00000   0.00195   2.00719
   A35        2.14220   0.00016  -0.00141   0.00000  -0.00133   2.14087
   A36        2.13536   0.00082  -0.00057   0.00000  -0.00061   2.13474
   A37        1.96525   0.00068   0.00075   0.00000   0.00071   1.96596
   A38        1.88872  -0.00023  -0.00112   0.00000  -0.00105   1.88767
   A39        1.83127  -0.00027   0.00028   0.00000   0.00028   1.83155
   A40        1.97670  -0.00029   0.00211   0.00000   0.00210   1.97880
   A41        1.90749  -0.00020  -0.00225   0.00000  -0.00224   1.90525
   A42        1.88734   0.00030   0.00007   0.00000   0.00005   1.88739
   A43        1.93515   0.00027   0.00120   0.00000   0.00120   1.93636
   A44        1.90477   0.00008  -0.00081   0.00000  -0.00081   1.90396
   A45        1.93272  -0.00063  -0.00055   0.00000  -0.00055   1.93217
   A46        1.89816   0.00002   0.00000   0.00000   0.00000   1.89816
   A47        1.89673   0.00012   0.00035   0.00000   0.00035   1.89708
   A48        1.89557   0.00015  -0.00020   0.00000  -0.00020   1.89537
   A49        1.95910  -0.00099  -0.00278   0.00000  -0.00291   1.95619
   A50        1.86029   0.00340   0.00265   0.00000   0.00271   1.86299
   A51        1.89253   0.00032   0.00519   0.00000   0.00522   1.89775
   A52        1.94511  -0.00205   0.00018   0.00000   0.00021   1.94532
   A53        1.91756   0.00098  -0.00404   0.00000  -0.00401   1.91354
   A54        1.88663  -0.00160  -0.00083   0.00000  -0.00084   1.88579
   A55        1.93536   0.00000   0.00011   0.00000   0.00011   1.93547
   A56        1.98103   0.00195   0.00771   0.00000   0.00757   1.98861
    D1        0.69997   0.00035   0.02396   0.00000   0.02399   0.72396
    D2        2.91066   0.00014   0.01946   0.00000   0.01952   2.93018
    D3       -1.38610  -0.00010   0.02487   0.00000   0.02489  -1.36121
    D4       -2.48082  -0.00035   0.02278   0.00000   0.02280  -2.45802
    D5       -0.27013  -0.00055   0.01827   0.00000   0.01832  -0.25180
    D6        1.71629  -0.00079   0.02369   0.00000   0.02370   1.73999
    D7       -0.05780  -0.00011   0.00435   0.00000   0.00435  -0.05345
    D8        3.12196   0.00057   0.00543   0.00000   0.00544   3.12739
    D9       -0.01390   0.00040   0.00778   0.00000   0.00790  -0.00600
   D10        3.08916  -0.00029   0.00653   0.00000   0.00664   3.09581
   D11        3.09668   0.00010   0.00578   0.00000   0.00574   3.10242
   D12        1.00316   0.00008   0.00694   0.00000   0.00690   1.01006
   D13       -1.13312   0.00016   0.00806   0.00000   0.00802  -1.12509
   D14        0.94472  -0.00017   0.00586   0.00000   0.00589   0.95061
   D15       -1.14880  -0.00019   0.00702   0.00000   0.00705  -1.14175
   D16        2.99811  -0.00011   0.00814   0.00000   0.00818   3.00628
   D17       -1.14388   0.00007   0.00314   0.00000   0.00315  -1.14073
   D18        3.04578   0.00005   0.00430   0.00000   0.00431   3.05009
   D19        0.90950   0.00013   0.00543   0.00000   0.00544   0.91494
   D20       -1.64690  -0.00176  -0.04694   0.00000  -0.04699  -1.69388
   D21        2.57614   0.00004  -0.04512   0.00000  -0.04506   2.53108
   D22        0.40529   0.00009  -0.03252   0.00000  -0.03246   0.37282
   D23        0.57484  -0.00142  -0.05052   0.00000  -0.05058   0.52427
   D24       -1.48531   0.00038  -0.04870   0.00000  -0.04865  -1.53395
   D25        2.62702   0.00044  -0.03611   0.00000  -0.03605   2.59097
   D26        2.68101  -0.00132  -0.04910   0.00000  -0.04914   2.63187
   D27        0.62086   0.00048  -0.04728   0.00000  -0.04721   0.57365
   D28       -1.54999   0.00054  -0.03469   0.00000  -0.03462  -1.58461
   D29       -0.34320   0.00023   0.03020   0.00000   0.03026  -0.31294
   D30        1.33898   0.00054   0.05299   0.00000   0.05304   1.39202
   D31        3.13627   0.00018   0.09312   0.00000   0.09317  -3.05374
   D32       -1.61953   0.00069   0.08810   0.00000   0.08794  -1.53159
   D33        1.77364  -0.00145   0.03647   0.00000   0.03656   1.81020
   D34       -2.82737  -0.00115   0.05926   0.00000   0.05934  -2.76803
   D35       -1.03007  -0.00150   0.09939   0.00000   0.09947  -0.93060
   D36        0.49731  -0.00100   0.09438   0.00000   0.09424   0.59155
   D37       -2.48987  -0.00016   0.03401   0.00000   0.03404  -2.45583
   D38       -0.80769   0.00014   0.05680   0.00000   0.05682  -0.75088
   D39        0.98960  -0.00021   0.09693   0.00000   0.09695   1.08655
   D40        2.51698   0.00029   0.09192   0.00000   0.09172   2.60870
   D41        0.20344  -0.00022  -0.02152   0.00000  -0.02166   0.18179
   D42       -1.57768   0.00070   0.02140   0.00000   0.02139  -1.55629
   D43        1.68611   0.00126   0.01361   0.00000   0.01375   1.69986
   D44        2.92838   0.00028   0.03751   0.00000   0.03782   2.96620
   D45        2.85042   0.00032   0.06635   0.00000   0.06650   2.91692
   D46        0.71625   0.00119   0.06605   0.00000   0.06619   0.78245
   D47       -1.31114   0.00114   0.06301   0.00000   0.06315  -1.24799
   D48        1.41783  -0.00082   0.04037   0.00000   0.04024   1.45806
   D49       -0.71634   0.00005   0.04007   0.00000   0.03994  -0.67640
   D50       -2.74373   0.00000   0.03704   0.00000   0.03689  -2.70684
   D51       -1.60065  -0.00027   0.03341   0.00000   0.03339  -1.56727
   D52        2.54837   0.00059   0.03311   0.00000   0.03308   2.58145
   D53        0.52097   0.00054   0.03007   0.00000   0.03004   0.55101
   D54        0.14908  -0.00008   0.01119   0.00000   0.01122   0.16030
   D55       -1.98509   0.00079   0.01089   0.00000   0.01092  -1.97417
   D56        2.27070   0.00074   0.00785   0.00000   0.00787   2.27858
   D57       -1.66387  -0.00085  -0.00402   0.00000  -0.00372  -1.66759
   D58       -2.89880  -0.00014   0.04658   0.00000   0.04629  -2.85252
   D59        1.65960  -0.00066   0.03208   0.00000   0.03215   1.69175
   D60       -0.07792   0.00008  -0.01541   0.00000  -0.01542  -0.09334
   D61       -0.83750  -0.00005  -0.00372   0.00000  -0.00373  -0.84123
   D62       -3.03595   0.00002  -0.00615   0.00000  -0.00617  -3.04212
   D63        1.23542  -0.00009  -0.00587   0.00000  -0.00588   1.22953
   D64        2.33330   0.00033  -0.00403   0.00000  -0.00405   2.32925
   D65        0.13485   0.00039  -0.00645   0.00000  -0.00648   0.12836
   D66       -1.87697   0.00029  -0.00617   0.00000  -0.00620  -1.88317
   D67       -3.09643   0.00016  -0.00049   0.00000  -0.00049  -3.09692
   D68        0.01609  -0.00023  -0.00020   0.00000  -0.00019   0.01590
   D69       -0.01334  -0.00030   0.01685   0.00000   0.01683   0.00349
   D70       -3.12357   0.00014   0.01648   0.00000   0.01645  -3.10712
   D71       -1.08378   0.00009  -0.00290   0.00000  -0.00292  -1.08670
   D72        3.10893  -0.00015  -0.00312   0.00000  -0.00315   3.10578
   D73        1.02316   0.00000  -0.00203   0.00000  -0.00205   1.02111
   D74        1.06633   0.00010  -0.00215   0.00000  -0.00213   1.06420
   D75       -1.02415  -0.00014  -0.00238   0.00000  -0.00235  -1.02650
   D76       -3.10992   0.00000  -0.00128   0.00000  -0.00126  -3.11118
   D77       -3.11158   0.00015  -0.00226   0.00000  -0.00226  -3.11384
   D78        1.08114  -0.00010  -0.00249   0.00000  -0.00249   1.07865
   D79       -1.00464   0.00005  -0.00139   0.00000  -0.00139  -1.00603
   D80       -0.18349  -0.00008  -0.00628   0.00000  -0.00630  -0.18979
   D81        1.90177   0.00216  -0.00466   0.00000  -0.00469   1.89708
   D82       -2.29073  -0.00051  -0.00823   0.00000  -0.00823  -2.29896
   D83       -2.37522  -0.00059  -0.00790   0.00000  -0.00792  -2.38314
   D84       -0.28997   0.00166  -0.00629   0.00000  -0.00630  -0.29627
   D85        1.80072  -0.00101  -0.00986   0.00000  -0.00985   1.79087
   D86        1.79130  -0.00036  -0.00646   0.00000  -0.00648   1.78482
   D87       -2.40663   0.00188  -0.00485   0.00000  -0.00486  -2.41149
   D88       -0.31594  -0.00078  -0.00842   0.00000  -0.00840  -0.32435
         Item               Value     Threshold  Converged?
 Maximum Force            0.007026     0.000450     NO 
 RMS     Force            0.001205     0.000300     NO 
 Maximum Displacement     0.298188     0.001800     NO 
 RMS     Displacement     0.057671     0.001200     NO 
 Predicted change in Energy=-9.359190D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:57:48 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.705899   -0.370472   -0.958949
      2          6           0        2.876286    0.273888    0.404229
      3          6           0        3.924563    1.379084    0.450031
      4          1           0        3.943506    1.800780    1.448913
      5          1           0        3.699886    2.170687   -0.257993
      6          1           0        4.923080    1.001740    0.250276
      7          7           0        1.548684    0.717867    0.846298
      8          1           0        3.185107   -0.540127    1.057330
      9          1           0        1.398338    1.704204    0.646159
     10          1           0        1.470107    0.610750    1.846848
     11          8           0        3.751225   -0.641304   -1.688117
     12          1           0        4.579340   -0.354283   -1.297676
     13          8           0        1.605112   -0.683928   -1.379771
     14         29           0        0.064421   -0.287158   -0.122056
     15         17           0        0.033778   -2.399734    1.142729
     16          6           0       -2.410180   -0.285005   -1.330675
     17          6           0       -2.748347    0.476053   -0.071995
     18          6           0       -3.569976    1.729187   -0.347185
     19          1           0       -3.014907    2.429640   -0.964897
     20          1           0       -3.810408    2.209650    0.594927
     21          1           0       -4.494652    1.477623   -0.852605
     22          7           0       -1.498109    0.745834    0.649439
     23          1           0       -3.340674   -0.215814    0.523609
     24          1           0       -1.249021    1.728285    0.605794
     25          1           0       -1.606497    0.491485    1.627991
     26          8           0       -3.412280   -0.493970   -2.132613
     27          1           0       -3.139409   -1.016801   -2.894590
     28          8           0       -1.285592   -0.702963   -1.567153
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517395   0.000000
     3  C    2.555643   1.523955   0.000000
     4  H    3.470418   2.135818   1.084413   0.000000
     5  H    2.817239   2.171336   1.085547   1.763437   0.000000
     6  H    2.874210   2.177805   1.085968   1.742056   1.766629
     7  N    2.404692   1.468016   2.497807   2.696483   2.820960
     8  H    2.079375   1.088361   2.144523   2.491657   3.056728
     9  H    2.930933   2.070909   2.554600   2.670509   2.516391
    10  H    3.219080   2.042539   2.926737   2.773486   3.440302
    11  O    1.302975   2.445610   2.946811   3.980164   3.155184
    12  H    1.903886   2.488267   2.547111   3.548568   2.868772
    13  O    1.219457   2.390806   3.603338   4.432077   3.714201
    14  Cu   2.772135   2.915190   4.243152   4.677042   4.390454
    15  Cl   3.959190   3.971585   5.467861   5.746654   6.024211
    16  C    5.130278   5.591868   6.787421   7.241957   6.671880
    17  C    5.590356   5.648376   6.753940   6.989203   6.669789
    18  C    6.646008   6.651076   7.544948   7.725510   7.283802
    19  H    6.369323   6.420898   7.159744   7.391986   6.756864
    20  H    7.178705   6.963865   7.780785   7.811507   7.558671
    21  H    7.434695   7.573595   8.519962   8.752367   8.245263
    22  N    4.637535   4.406608   5.463162   5.600289   5.465601
    23  H    6.227595   6.237360   7.438601   7.614599   7.475011
    24  H    4.742846   4.378819   5.187695   5.261031   5.043167
    25  H    5.102154   4.651912   5.724338   5.705160   5.876594
    26  O    6.230959   6.824313   8.000478   8.497105   7.822884
    27  H    6.191289   6.981166   8.174745   8.773395   7.992977
    28  O    4.051229   4.707634   5.962354   6.535200   5.901420
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438369   0.000000
     8  H    2.459520   2.074840   0.000000
     9  H    3.615797   1.017605   2.898038   0.000000
    10  H    3.824257   1.009330   2.211127   1.625560   0.000000
    11  O    2.798251   3.622402   2.805032   4.060337   4.389433
    12  H    2.086411   3.864067   2.743078   4.258479   4.526219
    13  O    4.062935   2.631273   2.908009   3.138523   3.479294
    14  Cu   5.040482   2.037356   3.345687   2.516945   2.580460
    15  Cl   6.022605   3.478828   3.660096   4.353264   3.409082
    16  C    7.611296   4.627912   6.088915   4.729655   5.094670
    17  C    7.696168   4.400705   6.124856   4.383959   4.636319
    18  C    8.545065   5.352368   7.263166   5.066705   5.609556
    19  H    8.156420   5.199707   7.165827   4.753787   5.597287
    20  H    8.823358   5.568525   7.530758   5.233463   5.657528
    21  H    9.494024   6.323401   8.166875   6.084814   6.604306
    22  N    6.438671   3.053274   4.873662   3.050883   3.203489
    23  H    8.357439   4.988157   6.555597   5.114658   5.057449
    24  H    6.224877   2.984282   5.001106   2.647776   3.191043
    25  H    6.692819   3.258444   4.934505   3.385810   3.086683
    26  O    8.797360   5.912159   7.328259   5.974579   6.394859
    27  H    8.886418   6.243519   7.472910   6.366468   6.810124
    28  O    6.690043   3.984548   5.186672   4.230447   4.579861
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959480   0.000000
    13  O    2.168569   2.993566   0.000000
    14  Cu   4.021255   4.665949   2.028054   0.000000
    15  Cl   4.992512   5.549917   3.431630   2.462437   0.000000
    16  C    6.182040   6.989942   4.035359   2.753982   4.069735
    17  C    6.790049   7.475744   4.691315   2.914903   4.181617
    18  C    7.811357   8.464965   5.802663   4.162352   5.679337
    19  H    7.465540   8.095280   5.586681   4.192092   6.087645
    20  H    8.397530   8.974607   6.449813   4.665020   6.026962
    21  H    8.554672   9.267756   6.492868   4.943005   6.286647
    22  N    5.911330   6.475871   3.973901   2.025778   3.533357
    23  H    7.440955   8.127908   5.320037   3.466504   4.066909
    24  H    5.989945   6.475344   4.231704   2.513345   4.355962
    25  H    6.401950   6.894884   4.554411   2.541833   3.359334
    26  O    7.178794   8.036332   5.077114   4.021513   5.122023
    27  H    7.005527   7.910003   4.991589   4.299285   5.318042
    28  O    5.038646   5.881464   2.896834   2.020825   3.458790
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509252   0.000000
    18  C    2.523757   1.523532   0.000000
    19  H    2.805136   2.164447   1.086418   0.000000
    20  H    3.448461   2.139654   1.084540   1.764729   0.000000
    21  H    2.771359   2.159184   1.083402   1.763120   1.760513
    22  N    2.411505   1.468449   2.500575   2.782437   2.737235
    23  H    2.075807   1.088244   2.143336   3.052900   2.471561
    24  H    3.025151   2.067718   2.508984   2.465223   2.606249
    25  H    3.162680   2.047928   3.047700   3.530316   2.979352
    26  O    1.300375   2.372319   2.855705   3.173163   3.861029
    27  H    1.874334   3.216922   3.770294   3.951857   4.799683
    28  O    1.222829   2.401089   3.552758   3.628560   4.419570
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.430877   0.000000
    23  H    2.468473   2.082222   0.000000
    24  H    3.567055   1.014475   2.856797   0.000000
    25  H    3.932844   1.016861   2.174236   1.643882   0.000000
    26  O    2.587880   3.597357   2.671706   4.137267   4.286504
    27  H    3.496932   4.284961   3.516557   4.833400   5.007842
    28  O    3.945073   2.656587   2.971862   3.260982   3.426168
                   26         27         28
    26  O    0.000000
    27  H    0.963546   0.000000
    28  O    2.210481   2.301569   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.88D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.525948    0.186802    0.928459
      2          6           0        2.803862   -0.570985   -0.356457
      3          6           0        3.819456   -1.698223   -0.213832
      4          1           0        3.919154   -2.200967   -1.169479
      5          1           0        3.507019   -2.423948    0.530561
      6          1           0        4.805517   -1.327025    0.049269
      7          7           0        1.510926   -1.021519   -0.885994
      8          1           0        3.195573    0.179801   -1.040133
      9          1           0        1.314141   -1.984632   -0.622917
     10          1           0        1.529013   -0.995427   -1.894825
     11          8           0        3.506206    0.494430    1.729834
     12          1           0        4.358442    0.158734    1.444172
     13          8           0        1.400275    0.557129    1.216202
     14         29           0       -0.027398    0.091063   -0.146712
     15         17           0        0.120983    2.092609   -1.573386
     16          6           0       -2.602837    0.240915    0.817174
     17          6           0       -2.844160   -0.613748   -0.403136
     18          6           0       -3.723732   -1.822258   -0.108169
     19          1           0       -3.249093   -2.481157    0.613547
     20          1           0       -3.889160   -2.373376   -1.027479
     21          1           0       -4.683803   -1.510382    0.285223
     22          7           0       -1.540487   -0.968461   -0.978425
     23          1           0       -3.358187    0.039206   -1.105776
     24          1           0       -1.325054   -1.949062   -0.832921
     25          1           0       -1.549862   -0.793226   -1.980029
     26          8           0       -3.668812    0.536383    1.500820
     27          1           0       -3.453097    1.114207    2.241094
     28          8           0       -1.493552    0.652923    1.125468
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8341473      0.3016923      0.2934618
 Leave Link  202 at Thu Jul  1 10:57:48 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.4862660971 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2219
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       7.08%
 GePol: Cavity surface area                          =    299.893 Ang**2
 GePol: Cavity volume                                =    307.191 Ang**3
 Leave Link  301 at Thu Jul  1 10:57:48 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.45D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.90D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   380   380   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:57:50 2021, MaxMem=  4294967296 cpu:        16.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:57:50 2021, MaxMem=  4294967296 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999899    0.014172   -0.001280   -0.000371 Ang=   1.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999883   -0.015206    0.001788    0.000441 Ang=  -1.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.05D-01
 Max alpha theta=  2.534 degrees.
 Max  beta theta=  6.111 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Thu Jul  1 10:57:52 2021, MaxMem=  4294967296 cpu:        28.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14771883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2201.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.82D-15 for   1733   1276.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2206.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.10D-08 for   1633   1621.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    565.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.44D-15 for   1962      3.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2023.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.58D-16 for   2208   2117.
 E= -2747.58826072119    
 DIIS: error= 1.88D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58826072119     IErMin= 1 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.765 Goal=   None    Shift=    0.000
 Gap=   227.516 Goal=   None    Shift=    0.000
 RMSDP=8.51D-04 MaxDP=9.42D-02              OVMax= 5.19D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.90D-04    CP:  1.01D+00
 E= -2747.58827016903     Delta-E=       -0.000009447840 Rises=F Damp=F
 DIIS: error= 2.17D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58827016903     IErMin= 2 ErrMin= 2.17D-05
 ErrMax= 2.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 1.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-01 0.974D+00
 Coeff:      0.257D-01 0.974D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.92D-05 MaxDP=4.97D-03 DE=-9.45D-06 OVMax= 1.85D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.35D-05    CP:  1.01D+00  1.06D+00
 E= -2747.58827034152     Delta-E=       -0.000000172486 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58827034152     IErMin= 3 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 2.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-01 0.485D+00 0.526D+00
 Coeff:     -0.113D-01 0.485D+00 0.526D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=1.93D-03 DE=-1.72D-07 OVMax= 1.02D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.38D-06    CP:  1.01D+00  1.07D+00  7.25D-01
 E= -2747.58827081530     Delta-E=       -0.000000473778 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58827081530     IErMin= 4 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-02 0.522D-01 0.106D+00 0.845D+00
 Coeff:     -0.306D-02 0.522D-01 0.106D+00 0.845D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.91D-06 MaxDP=3.45D-04 DE=-4.74D-07 OVMax= 2.07D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.01D+00  1.07D+00  7.95D-01  1.00D+00
 E= -2747.58827082101     Delta-E=       -0.000000005714 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58827082101     IErMin= 5 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 2.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-04-0.415D-01-0.182D-01 0.430D+00 0.630D+00
 Coeff:      0.223D-04-0.415D-01-0.182D-01 0.430D+00 0.630D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=2.45D-04 DE=-5.71D-09 OVMax= 1.68D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.59D-07    CP:  1.01D+00  1.07D+00  7.94D-01  1.15D+00  8.73D-01
 E= -2747.58827082397     Delta-E=       -0.000000002959 Rises=F Damp=F
 DIIS: error= 7.59D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58827082397     IErMin= 6 ErrMin= 7.59D-07
 ErrMax= 7.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-03-0.223D-01-0.162D-01 0.114D+00 0.288D+00 0.636D+00
 Coeff:      0.237D-03-0.223D-01-0.162D-01 0.114D+00 0.288D+00 0.636D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.79D-07 MaxDP=1.22D-04 DE=-2.96D-09 OVMax= 1.19D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  1.01D+00  1.07D+00  8.05D-01  1.14D+00  1.04D+00
                    CP:  1.08D+00
 E= -2747.58827082455     Delta-E=       -0.000000000575 Rises=F Damp=F
 DIIS: error= 7.01D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58827082455     IErMin= 7 ErrMin= 7.01D-07
 ErrMax= 7.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-04 0.330D-02-0.647D-03-0.705D-01-0.527D-01 0.161D+00
 Coeff-Com:  0.959D+00
 Coeff:      0.763D-04 0.330D-02-0.647D-03-0.705D-01-0.527D-01 0.161D+00
 Coeff:      0.959D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=3.06D-05 DE=-5.75D-10 OVMax= 1.69D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.01D+00  1.07D+00  8.06D-01  1.16D+00  1.09D+00
                    CP:  1.34D+00  1.38D+00
 E= -2747.58827082536     Delta-E=       -0.000000000811 Rises=F Damp=F
 DIIS: error= 6.40D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58827082536     IErMin= 8 ErrMin= 6.40D-07
 ErrMax= 6.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 4.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.784D-04 0.118D-01 0.706D-02-0.867D-01-0.158D+00-0.246D+00
 Coeff-Com:  0.354D+00 0.112D+01
 Coeff:     -0.784D-04 0.118D-01 0.706D-02-0.867D-01-0.158D+00-0.246D+00
 Coeff:      0.354D+00 0.112D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.78D-07 MaxDP=8.74D-05 DE=-8.11D-10 OVMax= 2.26D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.01D+00  1.07D+00  8.07D-01  1.16D+00  1.23D+00
                    CP:  1.60D+00  2.18D+00  1.62D+00
 E= -2747.58827082625     Delta-E=       -0.000000000891 Rises=F Damp=F
 DIIS: error= 5.39D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58827082625     IErMin= 9 ErrMin= 5.39D-07
 ErrMax= 5.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 3.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-04 0.157D-02 0.329D-02 0.314D-01-0.127D-01-0.219D+00
 Coeff-Com: -0.654D+00 0.540D+00 0.131D+01
 Coeff:     -0.932D-04 0.157D-02 0.329D-02 0.314D-01-0.127D-01-0.219D+00
 Coeff:     -0.654D+00 0.540D+00 0.131D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.31D-07 MaxDP=4.41D-05 DE=-8.91D-10 OVMax= 2.99D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.94D-08    CP:  1.01D+00  1.07D+00  8.05D-01  1.16D+00  1.30D+00
                    CP:  1.89D+00  2.84D+00  3.00D+00  2.42D+00
 E= -2747.58827082717     Delta-E=       -0.000000000922 Rises=F Damp=F
 DIIS: error= 4.13D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58827082717     IErMin=10 ErrMin= 4.13D-07
 ErrMax= 4.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-04-0.105D-01-0.529D-02 0.922D-01 0.132D+00 0.174D+00
 Coeff-Com: -0.704D+00-0.865D+00 0.430D+00 0.176D+01
 Coeff:      0.406D-04-0.105D-01-0.529D-02 0.922D-01 0.132D+00 0.174D+00
 Coeff:     -0.704D+00-0.865D+00 0.430D+00 0.176D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.34D-07 MaxDP=7.97D-05 DE=-9.22D-10 OVMax= 4.81D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.30D-07    CP:  1.01D+00  1.07D+00  8.03D-01  1.17D+00  1.42D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
 E= -2747.58827082815     Delta-E=       -0.000000000980 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58827082815     IErMin=11 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D-04-0.599D-02-0.415D-02 0.326D-01 0.655D-01 0.200D+00
 Coeff-Com: -0.877D-01-0.531D+00-0.461D+00 0.852D+00 0.941D+00
 Coeff:      0.622D-04-0.599D-02-0.415D-02 0.326D-01 0.655D-01 0.200D+00
 Coeff:     -0.877D-01-0.531D+00-0.461D+00 0.852D+00 0.941D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=3.69D-05 DE=-9.80D-10 OVMax= 2.04D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.05D-08    CP:  1.01D+00  1.07D+00  8.01D-01  1.17D+00  1.43D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00
 E= -2747.58827082816     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 9.49D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58827082816     IErMin=12 ErrMin= 9.49D-08
 ErrMax= 9.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-12 BMatP= 5.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.505D-06 0.252D-02 0.105D-02-0.265D-01-0.375D-01-0.716D-02
 Coeff-Com:  0.202D+00 0.217D+00-0.299D+00-0.374D+00 0.207D+00 0.111D+01
 Coeff:     -0.505D-06 0.252D-02 0.105D-02-0.265D-01-0.375D-01-0.716D-02
 Coeff:      0.202D+00 0.217D+00-0.299D+00-0.374D+00 0.207D+00 0.111D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.94D-05 DE=-5.46D-12 OVMax= 8.07D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.89D-08    CP:  1.01D+00  1.07D+00  7.99D-01  1.18D+00  1.44D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.73D+00
 E= -2747.58827082821     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 6.25D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58827082821     IErMin=13 ErrMin= 6.25D-08
 ErrMax= 6.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 9.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.874D-05 0.123D-02 0.774D-03-0.839D-02-0.145D-01-0.285D-01
 Coeff-Com:  0.444D-01 0.955D-01 0.287D-01-0.179D+00-0.904D-01 0.171D+00
 Coeff-Com:  0.979D+00
 Coeff:     -0.874D-05 0.123D-02 0.774D-03-0.839D-02-0.145D-01-0.285D-01
 Coeff:      0.444D-01 0.955D-01 0.287D-01-0.179D+00-0.904D-01 0.171D+00
 Coeff:      0.979D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.58D-08 MaxDP=3.13D-06 DE=-5.28D-11 OVMax= 1.88D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.01D+00  1.07D+00  7.99D-01  1.18D+00  1.44D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.93D+00  1.04D+00
 E= -2747.58827082826     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 5.66D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58827082826     IErMin=14 ErrMin= 5.66D-08
 ErrMax= 5.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 2.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.745D-07-0.829D-03-0.380D-03 0.854D-02 0.125D-01 0.267D-02
 Coeff-Com: -0.633D-01-0.729D-01 0.934D-01 0.124D+00-0.603D-01-0.373D+00
 Coeff-Com: -0.229D-01 0.135D+01
 Coeff:      0.745D-07-0.829D-03-0.380D-03 0.854D-02 0.125D-01 0.267D-02
 Coeff:     -0.633D-01-0.729D-01 0.934D-01 0.124D+00-0.603D-01-0.373D+00
 Coeff:     -0.229D-01 0.135D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.44D-08 MaxDP=2.79D-06 DE=-5.28D-11 OVMax= 2.15D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  1.01D+00  1.07D+00  7.99D-01  1.18D+00  1.44D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  2.10D+00  9.68D-01  2.14D+00
 E= -2747.58827082826     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58827082826     IErMin=15 ErrMin= 4.91D-08
 ErrMax= 4.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 1.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-05-0.970D-03-0.627D-03 0.661D-02 0.119D-01 0.221D-01
 Coeff-Com: -0.329D-01-0.741D-01-0.250D-01 0.137D+00 0.784D-01-0.148D+00
 Coeff-Com: -0.771D+00 0.243D-01 0.177D+01
 Coeff:      0.679D-05-0.970D-03-0.627D-03 0.661D-02 0.119D-01 0.221D-01
 Coeff:     -0.329D-01-0.741D-01-0.250D-01 0.137D+00 0.784D-01-0.148D+00
 Coeff:     -0.771D+00 0.243D-01 0.177D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=4.24D-06 DE= 4.55D-12 OVMax= 3.52D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  1.01D+00  1.07D+00  7.99D-01  1.18D+00  1.44D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  2.34D+00  8.25D-01  3.00D+00  2.61D+00
 E= -2747.58827082820     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 3.55D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58827082826     IErMin=16 ErrMin= 3.55D-08
 ErrMax= 3.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05 0.497D-03 0.187D-03-0.585D-02-0.763D-02 0.169D-02
 Coeff-Com:  0.497D-01 0.418D-01-0.808D-01-0.812D-01 0.733D-01 0.282D+00
 Coeff-Com: -0.142D+00-0.119D+01 0.398D+00 0.166D+01
 Coeff:      0.135D-05 0.497D-03 0.187D-03-0.585D-02-0.763D-02 0.169D-02
 Coeff:      0.497D-01 0.418D-01-0.808D-01-0.812D-01 0.733D-01 0.282D+00
 Coeff:     -0.142D+00-0.119D+01 0.398D+00 0.166D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.36D-08 MaxDP=5.16D-06 DE= 5.91D-11 OVMax= 4.36D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  1.01D+00  1.07D+00  7.99D-01  1.18D+00  1.44D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  2.63D+00  6.32D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58827082831     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58827082831     IErMin=17 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 7.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-05 0.948D-03 0.525D-03-0.806D-02-0.126D-01-0.134D-01
 Coeff-Com:  0.538D-01 0.747D-01-0.346D-01-0.142D+00-0.461D-02 0.276D+00
 Coeff-Com:  0.423D+00-0.750D+00-0.920D+00 0.100D+01 0.106D+01
 Coeff:     -0.353D-05 0.948D-03 0.525D-03-0.806D-02-0.126D-01-0.134D-01
 Coeff:      0.538D-01 0.747D-01-0.346D-01-0.142D+00-0.461D-02 0.276D+00
 Coeff:      0.423D+00-0.750D+00-0.920D+00 0.100D+01 0.106D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.82D-08 MaxDP=3.90D-06 DE=-1.15D-10 OVMax= 3.27D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.01D+00  1.07D+00  7.99D-01  1.18D+00  1.44D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  2.84D+00  4.61D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00
 E= -2747.58827082830     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 6.80D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58827082831     IErMin=18 ErrMin= 6.80D-09
 ErrMax= 6.80D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-14 BMatP= 3.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.849D-06 0.275D-04 0.380D-04 0.167D-03-0.189D-03-0.207D-02
 Coeff-Com: -0.429D-02 0.208D-02 0.134D-01-0.167D-02-0.185D-01-0.275D-01
 Coeff-Com:  0.105D+00 0.167D+00-0.246D+00-0.245D+00 0.190D+00 0.107D+01
 Coeff:     -0.849D-06 0.275D-04 0.380D-04 0.167D-03-0.189D-03-0.207D-02
 Coeff:     -0.429D-02 0.208D-02 0.134D-01-0.167D-02-0.185D-01-0.275D-01
 Coeff:      0.105D+00 0.167D+00-0.246D+00-0.245D+00 0.190D+00 0.107D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.22D-06 DE= 1.73D-11 OVMax= 9.16D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.70D-09    CP:  1.01D+00  1.07D+00  7.99D-01  1.18D+00  1.44D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  2.91D+00  4.01D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00  1.28D+00
 E= -2747.58827082822     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 2.70D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58827082831     IErMin=19 ErrMin= 2.70D-09
 ErrMax= 2.70D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 5.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.489D-06-0.248D-03-0.126D-03 0.232D-02 0.340D-02 0.280D-02
 Coeff-Com: -0.171D-01-0.199D-01 0.163D-01 0.389D-01-0.776D-02-0.920D-01
 Coeff-Com: -0.663D-01 0.300D+00 0.140D+00-0.421D+00-0.204D+00 0.549D+00
 Coeff-Com:  0.775D+00
 Coeff:      0.489D-06-0.248D-03-0.126D-03 0.232D-02 0.340D-02 0.280D-02
 Coeff:     -0.171D-01-0.199D-01 0.163D-01 0.389D-01-0.776D-02-0.920D-01
 Coeff:     -0.663D-01 0.300D+00 0.140D+00-0.421D+00-0.204D+00 0.549D+00
 Coeff:      0.775D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.98D-09 MaxDP=4.49D-07 DE= 7.28D-11 OVMax= 3.06D-07

 Error on total polarization charges =  0.01521
 SCF Done:  E(UBHandHLYP) =  -2747.58827083     A.U. after   19 cycles
            NFock= 19  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739133386712D+03 PE=-9.631961061857D+03 EE= 2.582753138219D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 11:00:42 2021, MaxMem=  4294967296 cpu:      2677.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17099440D+03


 **** Warning!!: The largest beta MO coefficient is  0.17260010D+03

 Leave Link  801 at Thu Jul  1 11:00:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 11:00:44 2021, MaxMem=  4294967296 cpu:        26.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 11:00:44 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     291
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:05:04 2021, MaxMem=  4294967296 cpu:      4122.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 6.43D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 5.23D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-03 4.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-05 5.83D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-07 3.95D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-09 3.66D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.05D-11 2.78D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.57D-13 2.14D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-15 3.67D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-15 3.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.23 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 11:23:37 2021, MaxMem=  4294967296 cpu:     17687.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     291
 Leave Link  701 at Thu Jul  1 11:23:50 2021, MaxMem=  4294967296 cpu:       182.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 11:23:50 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 11:27:24 2021, MaxMem=  4294967296 cpu:      3383.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.07533227D-01-5.85644613D+00 2.20709426D-01
 Polarizability= 1.81323217D+02-3.58869484D-01 1.44432876D+02
                -4.80397481D-01 4.93521449D+00 1.42925043D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000086135   -0.000453031   -0.001053694
      2        6           0.001721542    0.000859678   -0.001742318
      3        6          -0.000039679    0.000108626    0.000433598
      4        1           0.000149588   -0.000038326   -0.000031422
      5        1          -0.000107114   -0.000045878   -0.000146678
      6        1          -0.000165067    0.000024363    0.000042953
      7        7          -0.003977645    0.003705867   -0.000007328
      8        1          -0.000759655    0.000231415    0.000304962
      9        1           0.005918908   -0.004298040    0.001381853
     10        1          -0.000318214    0.000750932    0.000311220
     11        8          -0.000537458    0.000280375    0.000816527
     12        1           0.000095677   -0.000096010   -0.000244425
     13        8          -0.000427120    0.000526652    0.000452819
     14       29           0.002574574   -0.006115414   -0.001088977
     15       17          -0.000107298    0.002729229   -0.001415178
     16        6           0.000465333   -0.001261770   -0.002056653
     17        6          -0.003863630    0.000119311   -0.002324879
     18        6           0.000434566    0.000473394    0.000475560
     19        1          -0.000140972   -0.000088210   -0.000072674
     20        1          -0.000111225   -0.000055813   -0.000065832
     21        1           0.000278894   -0.000266916    0.000093551
     22        7           0.002242246   -0.001697490    0.006521537
     23        1           0.000104560    0.000428479   -0.000316405
     24        1          -0.005625875   -0.002558193    0.002409132
     25        1           0.001820426    0.005196017   -0.005640453
     26        8           0.000555505    0.000629676    0.001672054
     27        1           0.000065828   -0.000082837   -0.000232890
     28        8          -0.000332829    0.000993910    0.001524040
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006521537 RMS     0.002018795
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 11:27:24 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006925180 RMS     0.001169616
 Search for a local minimum.
 Step number   3 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11696D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00059   0.00012   0.00149   0.00230   0.00264
     Eigenvalues ---    0.00316   0.00385   0.00453   0.00706   0.01071
     Eigenvalues ---    0.01195   0.01332   0.01476   0.01732   0.02021
     Eigenvalues ---    0.02390   0.02844   0.03084   0.03464   0.03569
     Eigenvalues ---    0.03980   0.04053   0.04399   0.04447   0.04729
     Eigenvalues ---    0.04751   0.04796   0.04832   0.04992   0.05013
     Eigenvalues ---    0.05365   0.05398   0.05798   0.05854   0.06463
     Eigenvalues ---    0.07899   0.08365   0.09424   0.10914   0.12937
     Eigenvalues ---    0.13033   0.13287   0.13449   0.13820   0.15923
     Eigenvalues ---    0.16085   0.16213   0.17473   0.17695   0.17902
     Eigenvalues ---    0.21104   0.21299   0.23826   0.25245   0.29738
     Eigenvalues ---    0.30437   0.31766   0.31916   0.33954   0.34433
     Eigenvalues ---    0.35902   0.36037   0.36125   0.36135   0.36303
     Eigenvalues ---    0.36583   0.36944   0.37178   0.45308   0.45713
     Eigenvalues ---    0.46343   0.48148   0.50791   0.51275   0.55223
     Eigenvalues ---    0.56140   0.80822   0.82912
 Eigenvalue     1 is  -5.90D-04 should be greater than     0.000000 Eigenvector:
                          D85       D88       D84       D87       D83
   1                    0.23508   0.23385   0.23270   0.23147   0.21683
                          D86       D82       D81       D80       D52
   1                    0.21560   0.20704   0.20466   0.18879  -0.16608
 RFO step:  Lambda=-2.34668564D-03 EMin=-5.89802974D-04
 Quintic linear search produced a step of -0.00905.
 Iteration  1 RMS(Cart)=  0.15272638 RMS(Int)=  0.00636007
 Iteration  2 RMS(Cart)=  0.01215577 RMS(Int)=  0.00060296
 Iteration  3 RMS(Cart)=  0.00003104 RMS(Int)=  0.00060236
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00060236
 ITry= 1 IFail=0 DXMaxC= 6.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86746  -0.00035   0.00000   0.00049   0.00056   2.86802
    R2        2.46227  -0.00072   0.00001  -0.00222  -0.00221   2.46006
    R3        2.30444  -0.00060  -0.00001   0.00011   0.00051   2.30495
    R4        2.87986  -0.00009   0.00000  -0.00255  -0.00255   2.87731
    R5        2.77415   0.00052   0.00001   0.00639   0.00602   2.78017
    R6        2.05670  -0.00020   0.00000   0.00000   0.00000   2.05671
    R7        2.04924  -0.00003   0.00000   0.00005   0.00004   2.04929
    R8        2.05139   0.00007   0.00000  -0.00049  -0.00049   2.05090
    R9        2.05218  -0.00017   0.00000  -0.00037  -0.00037   2.05181
   R10        1.92300  -0.00532  -0.00001  -0.01108  -0.01109   1.91190
   R11        1.90736   0.00026   0.00000   0.00064   0.00064   1.90800
   R12        3.85004   0.00277  -0.00008   0.00186   0.00144   3.85148
   R13        1.81315  -0.00004   0.00000  -0.00010  -0.00010   1.81305
   R14        3.83247  -0.00032   0.00008  -0.00008   0.00032   3.83279
   R15        4.65333  -0.00307  -0.00001  -0.06892  -0.06893   4.58440
   R16        3.82816   0.00473   0.00012   0.03766   0.03713   3.86529
   R17        3.81881  -0.00043  -0.00008  -0.00609  -0.00542   3.81339
   R18        2.85207  -0.00035  -0.00001  -0.00036  -0.00032   2.85176
   R19        2.45735  -0.00145   0.00000  -0.00319  -0.00319   2.45416
   R20        2.31081  -0.00098   0.00000  -0.00112  -0.00031   2.31051
   R21        2.87906  -0.00025   0.00000  -0.00285  -0.00285   2.87620
   R22        2.77497   0.00306   0.00000   0.01002   0.00916   2.78413
   R23        2.05648  -0.00051   0.00000   0.00107   0.00107   2.05756
   R24        2.05303  -0.00008   0.00000  -0.00045  -0.00046   2.05258
   R25        2.04948  -0.00006   0.00000   0.00007   0.00007   2.04956
   R26        2.04733  -0.00022   0.00000  -0.00013  -0.00013   2.04721
   R27        1.91708  -0.00396   0.00001  -0.00480  -0.00480   1.91228
   R28        1.92159  -0.00693   0.00000  -0.01407  -0.01408   1.90751
   R29        1.82084   0.00025   0.00000   0.00070   0.00071   1.82154
    A1        2.09546   0.00008  -0.00002   0.00273   0.00309   2.09855
    A2        2.11827  -0.00025   0.00002  -0.00510  -0.00586   2.11241
    A3        2.06877   0.00015   0.00000   0.00219   0.00257   2.07133
    A4        1.99567   0.00048  -0.00002   0.01094   0.01151   2.00718
    A5        1.87277   0.00007   0.00003  -0.00592  -0.00698   1.86579
    A6        1.82693  -0.00022  -0.00001  -0.00107  -0.00107   1.82586
    A7        1.97544  -0.00036  -0.00003   0.00183   0.00221   1.97766
    A8        1.90624   0.00020   0.00001   0.00161   0.00137   1.90762
    A9        1.87769  -0.00020   0.00002  -0.00878  -0.00859   1.86911
   A10        1.89834   0.00016   0.00000   0.00137   0.00137   1.89970
   A11        1.94644  -0.00020  -0.00002   0.00466   0.00464   1.95108
   A12        1.95514  -0.00006   0.00001  -0.00145  -0.00144   1.95370
   A13        1.89740   0.00008   0.00000   0.00048   0.00047   1.89787
   A14        1.86345  -0.00007   0.00001  -0.00585  -0.00585   1.85760
   A15        1.90045   0.00010   0.00000   0.00037   0.00036   1.90081
   A16        1.94715  -0.00273  -0.00002  -0.02380  -0.02312   1.92403
   A17        1.91434   0.00056   0.00001  -0.00285  -0.00244   1.91190
   A18        1.94606  -0.00036   0.00003  -0.01973  -0.02138   1.92469
   A19        1.86119  -0.00033   0.00000  -0.00728  -0.00803   1.85316
   A20        1.85149   0.00311   0.00006   0.05953   0.05994   1.91144
   A21        1.94131  -0.00024  -0.00008  -0.00408  -0.00381   1.93750
   A22        1.98506   0.00049   0.00000   0.00131   0.00131   1.98637
   A23        2.00585   0.00120  -0.00003  -0.00504  -0.00586   1.99999
   A24        1.40790  -0.00074   0.00003  -0.00241  -0.00312   1.40477
   A25        1.76007  -0.00045  -0.00025  -0.02844  -0.02858   1.73149
   A26        1.70053   0.00118   0.00002   0.02632   0.02730   1.72783
   A27        2.76002   0.00016   0.00034   0.02483   0.02519   2.78521
   A28        1.73163   0.00044   0.00010   0.00928   0.00928   1.74091
   A29        2.74377   0.00024  -0.00038  -0.00267  -0.00348   2.74030
   A30        1.59458   0.00054  -0.00001   0.00027   0.00184   1.59642
   A31        1.80520  -0.00071   0.00028  -0.00809  -0.00750   1.79770
   A32        1.75428   0.00027  -0.00010   0.00251   0.00233   1.75661
   A33        1.43233  -0.00080  -0.00003  -0.01432  -0.01610   1.41623
   A34        2.00719  -0.00105   0.00001   0.00154   0.00240   2.00959
   A35        2.14087   0.00013  -0.00001  -0.00566  -0.00737   2.13350
   A36        2.13474   0.00091   0.00000   0.00388   0.00470   2.13944
   A37        1.96596   0.00066   0.00001   0.01663   0.01787   1.98384
   A38        1.88767  -0.00017  -0.00001  -0.00971  -0.01210   1.87557
   A39        1.83155  -0.00030   0.00000  -0.00620  -0.00603   1.82552
   A40        1.97880  -0.00048   0.00001   0.00231   0.00319   1.98200
   A41        1.90525  -0.00006  -0.00001   0.00199   0.00145   1.90670
   A42        1.88739   0.00036   0.00000  -0.00653  -0.00612   1.88127
   A43        1.93636   0.00017   0.00001   0.00435   0.00435   1.94071
   A44        1.90396   0.00017   0.00000   0.00088   0.00087   1.90483
   A45        1.93217  -0.00055   0.00000  -0.00326  -0.00326   1.92891
   A46        1.89816   0.00001   0.00000  -0.00017  -0.00018   1.89798
   A47        1.89708   0.00010   0.00000  -0.00079  -0.00078   1.89629
   A48        1.89537   0.00011   0.00000  -0.00108  -0.00108   1.89429
   A49        1.95619  -0.00101  -0.00002  -0.01175  -0.01538   1.94081
   A50        1.86299   0.00332   0.00002   0.04236   0.04320   1.90620
   A51        1.89775   0.00036   0.00003   0.02549   0.02668   1.92443
   A52        1.94532  -0.00216   0.00000  -0.02414  -0.02309   1.92223
   A53        1.91354   0.00117  -0.00003  -0.00018   0.00114   1.91468
   A54        1.88579  -0.00166   0.00000  -0.03076  -0.03226   1.85353
   A55        1.93547   0.00004   0.00000   0.00168   0.00168   1.93715
   A56        1.98861   0.00184   0.00005   0.01274   0.01128   1.99989
    D1        0.72396   0.00006   0.00015  -0.06181  -0.06170   0.66226
    D2        2.93018  -0.00001   0.00012  -0.05621  -0.05603   2.87414
    D3       -1.36121  -0.00031   0.00015  -0.06916  -0.06914  -1.43036
    D4       -2.45802  -0.00039   0.00014  -0.06727  -0.06723  -2.52526
    D5       -0.25180  -0.00046   0.00011  -0.06167  -0.06157  -0.31337
    D6        1.73999  -0.00076   0.00015  -0.07462  -0.07468   1.66531
    D7       -0.05345  -0.00023   0.00003  -0.01453  -0.01456  -0.06802
    D8        3.12739   0.00021   0.00003  -0.00906  -0.00896   3.11843
    D9       -0.00600   0.00026   0.00005  -0.00557  -0.00553  -0.01153
   D10        3.09581  -0.00018   0.00004  -0.01093  -0.01096   3.08484
   D11        3.10242   0.00005   0.00004  -0.01324  -0.01350   3.08892
   D12        1.01006  -0.00003   0.00004  -0.01762  -0.01787   0.99218
   D13       -1.12509   0.00003   0.00005  -0.02044  -0.02069  -1.14579
   D14        0.95061  -0.00014   0.00004  -0.01552  -0.01517   0.93543
   D15       -1.14175  -0.00022   0.00004  -0.01989  -0.01955  -1.16130
   D16        3.00628  -0.00016   0.00005  -0.02272  -0.02237   2.98392
   D17       -1.14073   0.00022   0.00002  -0.00670  -0.00669  -1.14742
   D18        3.05009   0.00013   0.00003  -0.01108  -0.01106   3.03904
   D19        0.91494   0.00019   0.00003  -0.01390  -0.01388   0.90106
   D20       -1.69388  -0.00168  -0.00029   0.04712   0.04679  -1.64709
   D21        2.53108   0.00005  -0.00028   0.07257   0.07193   2.60302
   D22        0.37282   0.00020  -0.00020   0.09347   0.09284   0.46566
   D23        0.52427  -0.00126  -0.00031   0.05808   0.05795   0.58222
   D24       -1.53395   0.00048  -0.00030   0.08353   0.08310  -1.45086
   D25        2.59097   0.00062  -0.00022   0.10443   0.10400   2.69497
   D26        2.63187  -0.00137  -0.00030   0.05521   0.05516   2.68703
   D27        0.57365   0.00036  -0.00029   0.08066   0.08030   0.65395
   D28       -1.58461   0.00051  -0.00021   0.10155   0.10120  -1.48341
   D29       -0.31294   0.00003   0.00019  -0.07959  -0.07899  -0.39193
   D30        1.39202   0.00042   0.00033  -0.06648  -0.06589   1.32613
   D31       -3.05374  -0.00012   0.00057  -0.07402  -0.07322  -3.12696
   D32       -1.53159   0.00066   0.00054  -0.04673  -0.04603  -1.57762
   D33        1.81020  -0.00153   0.00022  -0.08201  -0.08189   1.72831
   D34       -2.76803  -0.00114   0.00036  -0.06891  -0.06878  -2.83681
   D35       -0.93060  -0.00168   0.00061  -0.07645  -0.07612  -1.00672
   D36        0.59155  -0.00090   0.00058  -0.04916  -0.04893   0.54262
   D37       -2.45583  -0.00027   0.00021  -0.05885  -0.05834  -2.51417
   D38       -0.75088   0.00012   0.00035  -0.04574  -0.04523  -0.79611
   D39        1.08655  -0.00042   0.00060  -0.05329  -0.05257   1.03398
   D40        2.60870   0.00036   0.00057  -0.02600  -0.02538   2.58332
   D41        0.18179  -0.00008  -0.00013   0.04970   0.04966   0.23144
   D42       -1.55629   0.00054   0.00013   0.08040   0.08069  -1.47560
   D43        1.69986   0.00114   0.00008   0.11308   0.11341   1.81327
   D44        2.96620   0.00015   0.00023   0.07729   0.07747   3.04367
   D45        2.91692  -0.00010   0.00041   0.14464   0.14458   3.06149
   D46        0.78245   0.00096   0.00041   0.15340   0.15409   0.93654
   D47       -1.24799   0.00097   0.00039   0.15422   0.15411  -1.09388
   D48        1.45806  -0.00096   0.00025   0.08785   0.08788   1.54594
   D49       -0.67640   0.00011   0.00025   0.09662   0.09739  -0.57901
   D50       -2.70684   0.00011   0.00023   0.09743   0.09742  -2.60943
   D51       -1.56727  -0.00038   0.00021   0.12062   0.12060  -1.44667
   D52        2.58145   0.00069   0.00020   0.12939   0.13011   2.71156
   D53        0.55101   0.00069   0.00019   0.13020   0.13013   0.68115
   D54        0.16030  -0.00020   0.00007   0.12091   0.12039   0.28069
   D55       -1.97417   0.00086   0.00007   0.12967   0.12991  -1.84426
   D56        2.27858   0.00087   0.00005   0.13049   0.12993   2.40851
   D57       -1.66759  -0.00091  -0.00003  -0.10684  -0.10698  -1.77457
   D58       -2.85252  -0.00007   0.00029  -0.07617  -0.07587  -2.92838
   D59        1.69175  -0.00064   0.00020  -0.08581  -0.08581   1.60594
   D60       -0.09334   0.00024  -0.00009  -0.07500  -0.07530  -0.16864
   D61       -0.84123  -0.00011  -0.00002   0.08883   0.08897  -0.75226
   D62       -3.04212   0.00017  -0.00004   0.08136   0.08136  -2.96076
   D63        1.22953  -0.00002  -0.00004   0.09623   0.09650   1.32603
   D64        2.32925   0.00021  -0.00002   0.09781   0.09800   2.42725
   D65        0.12836   0.00050  -0.00004   0.09034   0.09038   0.21875
   D66       -1.88317   0.00031  -0.00004   0.10521   0.10553  -1.77764
   D67       -3.09692   0.00009   0.00000   0.00825   0.00833  -3.08859
   D68        0.01590  -0.00025   0.00000  -0.00087  -0.00095   0.01494
   D69        0.00349  -0.00048   0.00010   0.01045   0.01090   0.01439
   D70       -3.10712  -0.00010   0.00010   0.02014   0.02065  -3.08647
   D71       -1.08670   0.00014  -0.00002   0.00308   0.00378  -1.08292
   D72        3.10578  -0.00008  -0.00002   0.00004   0.00074   3.10652
   D73        1.02111   0.00001  -0.00001   0.00280   0.00351   1.02461
   D74        1.06420   0.00006  -0.00001   0.00501   0.00428   1.06847
   D75       -1.02650  -0.00016  -0.00001   0.00197   0.00123  -1.02527
   D76       -3.11118  -0.00007  -0.00001   0.00473   0.00400  -3.10718
   D77       -3.11384   0.00015  -0.00001  -0.00037  -0.00039  -3.11423
   D78        1.07865  -0.00007  -0.00002  -0.00341  -0.00343   1.07522
   D79       -1.00603   0.00002  -0.00001  -0.00065  -0.00066  -1.00669
   D80       -0.18979  -0.00003  -0.00004  -0.14013  -0.13952  -0.32931
   D81        1.89708   0.00204  -0.00003  -0.11071  -0.11080   1.78628
   D82       -2.29896  -0.00062  -0.00005  -0.16449  -0.16382  -2.46278
   D83       -2.38314  -0.00042  -0.00005  -0.15599  -0.15575  -2.53890
   D84       -0.29627   0.00165  -0.00004  -0.12657  -0.12704  -0.42331
   D85        1.79087  -0.00102  -0.00006  -0.18036  -0.18006   1.61081
   D86        1.78482  -0.00028  -0.00004  -0.15541  -0.15533   1.62950
   D87       -2.41149   0.00179  -0.00003  -0.12598  -0.12661  -2.53810
   D88       -0.32435  -0.00087  -0.00005  -0.17977  -0.17963  -0.50398
         Item               Value     Threshold  Converged?
 Maximum Force            0.006925     0.000450     NO 
 RMS     Force            0.001170     0.000300     NO 
 Maximum Displacement     0.662147     0.001800     NO 
 RMS     Displacement     0.151077     0.001200     NO 
 Predicted change in Energy=-1.721593D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 11:27:28 2021, MaxMem=  4294967296 cpu:        61.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.731140   -0.340691   -0.986379
      2          6           0        2.896279    0.252224    0.400911
      3          6           0        4.048080    1.237306    0.546831
      4          1           0        4.041507    1.637090    1.554864
      5          1           0        3.965381    2.060676   -0.155358
      6          1           0        5.012421    0.756547    0.413350
      7          7           0        1.593287    0.819488    0.781505
      8          1           0        3.072668   -0.605684    1.046990
      9          1           0        1.559694    1.804205    0.551700
     10          1           0        1.478625    0.760235    1.782892
     11          8           0        3.777813   -0.644934   -1.698145
     12          1           0        4.609958   -0.403903   -1.285912
     13          8           0        1.624867   -0.585782   -1.437843
     14         29           0        0.088206   -0.157106   -0.185406
     15         17           0        0.044952   -2.198120    1.125194
     16          6           0       -2.410715   -0.254200   -1.354195
     17          6           0       -2.763737    0.466059   -0.075939
     18          6           0       -3.764710    1.596413   -0.268046
     19          1           0       -3.365300    2.368101   -0.919774
     20          1           0       -3.992006    2.037813    0.696222
     21          1           0       -4.684228    1.220050   -0.699848
     22          7           0       -1.502315    0.896817    0.551651
     23          1           0       -3.205772   -0.300883    0.558032
     24          1           0       -1.351733    1.884190    0.389073
     25          1           0       -1.563798    0.782409    1.552673
     26          8           0       -3.414582   -0.515535   -2.135566
     27          1           0       -3.129380   -1.015860   -2.908532
     28          8           0       -1.267323   -0.601724   -1.612647
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517693   0.000000
     3  C    2.564203   1.522605   0.000000
     4  H    3.476578   2.135652   1.084437   0.000000
     5  H    2.824980   2.173227   1.085287   1.763543   0.000000
     6  H    2.892648   2.175443   1.085771   1.738126   1.766487
     7  N    2.401279   1.471200   2.501131   2.694502   2.836388
     8  H    2.078810   1.088363   2.144341   2.495319   3.058113
     9  H    2.887655   2.053739   2.552149   2.682101   2.520524
    10  H    3.232599   2.043940   2.890942   2.718315   3.410560
    11  O    1.301806   2.447046   2.942072   3.982366   3.120209
    12  H    1.903594   2.492503   2.523533   3.543840   2.787074
    13  O    1.219726   2.387417   3.624161   4.442703   3.758526
    14  Cu   2.767737   2.897688   4.261592   4.677208   4.466761
    15  Cl   3.889009   3.828686   5.306759   5.555709   5.928484
    16  C    5.155720   5.612580   6.895979   7.326034   6.888430
    17  C    5.627915   5.684092   6.883569   7.095223   6.915934
    18  C    6.816483   6.828113   7.863375   8.016338   7.744840
    19  H    6.671475   6.740069   7.641194   7.843406   7.376838
    20  H    7.327286   7.122079   8.081220   8.089201   8.002857
    21  H    7.583252   7.720910   8.820868   9.021979   8.707403
    22  N    4.671092   4.448129   5.560831   5.682289   5.634726
    23  H    6.134633   6.129082   7.415155   7.567858   7.583622
    24  H    4.848899   4.550721   5.440711   5.523330   5.347828
    25  H    5.114160   4.636803   5.719425   5.670091   5.926480
    26  O    6.254686   6.844716   8.121516   8.593389   8.063618
    27  H    6.204533   6.990638   8.278419   8.853343   8.208574
    28  O    4.055621   4.703108   6.024855   6.574883   6.049236
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439474   0.000000
     8  H    2.453531   2.071271   0.000000
     9  H    3.610825   1.011734   2.888246   0.000000
    10  H    3.789904   1.009671   2.224468   1.616255   0.000000
    11  O    2.819010   3.614603   2.834526   3.997517   4.402089
    12  H    2.096691   3.856320   2.801144   4.190068   4.536301
    13  O    4.087088   2.627030   2.875920   3.110397   3.493749
    14  Cu   5.043924   2.038117   3.259913   2.560341   2.578561
    15  Cl   5.823446   3.409020   3.421846   4.317632   3.352588
    16  C    7.697322   4.663266   5.996392   4.861441   5.098761
    17  C    7.796950   4.454636   6.039307   4.569094   4.641059
    18  C    8.843512   5.514825   7.302621   5.391144   5.691933
    19  H    8.634845   5.466273   7.359279   5.170956   5.775227
    20  H    9.099525   5.717262   7.551207   5.558491   5.721963
    21  H    9.771338   6.462356   8.158074   6.394855   6.660044
    22  N    6.517713   3.105086   4.840798   3.193627   3.228097
    23  H    8.287206   4.933167   6.304822   5.209712   4.956797
    24  H    6.463330   3.156063   5.119341   2.917062   3.349170
    25  H    6.674233   3.250116   4.866141   3.435435   3.051202
    26  O    8.895479   5.947296   7.226423   6.111138   6.397294
    27  H    8.970243   6.268051   7.367482   6.474055   6.811585
    28  O    6.736820   3.991853   5.090108   4.297082   4.574368
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959426   0.000000
    13  O    2.169431   2.994484   0.000000
    14  Cu   4.017407   4.660286   2.028223   0.000000
    15  Cl   4.931317   5.465522   3.415395   2.425959   0.000000
    16  C    6.210382   7.022601   4.050045   2.760453   3.994558
    17  C    6.830647   7.522782   4.713916   2.921283   4.053308
    18  C    7.997404   8.670200   5.931099   4.233983   5.554558
    19  H    7.791554   8.451202   5.821992   4.340815   6.054923
    20  H    8.561554   9.158855   6.556428   4.716255   5.867212
    21  H    8.722437   9.453179   6.603813   4.993729   6.113902
    22  N    5.942922   6.513708   3.991923   2.045424   3.507366
    23  H    7.347051   8.030964   5.234477   3.379890   3.806361
    24  H    6.088119   6.601720   4.277678   2.563267   4.376969
    25  H    6.413886   6.897837   4.580689   2.575407   3.413849
    26  O    7.206845   8.070168   5.088005   4.025061   5.043016
    27  H    7.022246   7.931251   4.995073   4.301829   5.267359
    28  O    5.046045   5.889679   2.897511   2.017959   3.430207
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509085   0.000000
    18  C    2.537280   1.522022   0.000000
    19  H    2.824255   2.166033   1.086177   0.000000
    20  H    3.458037   2.138992   1.084579   1.764453   0.000000
    21  H    2.787552   2.155470   1.083336   1.762374   1.759807
    22  N    2.404637   1.473298   2.505947   2.792935   2.742505
    23  H    2.071451   1.088813   2.143490   3.054969   2.471186
    24  H    2.955188   2.054528   2.517355   2.449837   2.662514
    25  H    3.200267   2.047512   2.970123   3.445696   2.864567
    26  O    1.298686   2.372591   2.840871   3.129847   3.856428
    27  H    1.874185   3.217664   3.768259   3.932176   4.802426
    28  O    1.222667   2.396015   3.588412   3.701546   4.440938
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434429   0.000000
    23  H    2.466035   2.082377   0.000000
    24  H    3.568242   1.011935   2.870636   0.000000
    25  H    3.873301   1.009413   2.204294   1.616434   0.000000
    26  O    2.585642   3.587846   2.710193   4.048188   4.325871
    27  H    3.506441   4.275341   3.540352   4.737564   5.058376
    28  O    3.978354   2.642920   2.925737   3.192769   3.467415
                   26         27         28
    26  O    0.000000
    27  H    0.963920   0.000000
    28  O    2.211695   2.306098   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 7.76D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.543770    0.668564    0.678914
      2          6           0        2.817054   -0.627207   -0.062494
      3          6           0        3.945910   -1.471863    0.512454
      4          1           0        4.019491   -2.392177   -0.056414
      5          1           0        3.773213   -1.719218    1.554970
      6          1           0        4.908506   -0.977610    0.422892
      7          7           0        1.537410   -1.347771   -0.150406
      8          1           0        3.078923   -0.315994   -1.072002
      9          1           0        1.451949   -2.003960    0.614916
     10          1           0        1.517207   -1.898273   -0.996559
     11          8           0        3.529608    1.366797    1.163985
     12          1           0        4.388150    0.952732    1.054655
     13          8           0        1.408916    1.101104    0.791818
     14         29           0       -0.018795   -0.032751   -0.096835
     15         17           0        0.122687    0.828485   -2.360358
     16          6           0       -2.610296    0.665749    0.548390
     17          6           0       -2.866743   -0.682936   -0.078205
     18          6           0       -3.916113   -1.507150    0.653945
     19          1           0       -3.602721   -1.728698    1.670056
     20          1           0       -4.067541   -2.441443    0.124342
     21          1           0       -4.859168   -0.975238    0.690463
     22          7           0       -1.567109   -1.364775   -0.207263
     23          1           0       -3.224339   -0.455915   -1.081250
     24          1           0       -1.463170   -2.057592    0.522951
     25          1           0       -1.532688   -1.869148   -1.080955
     26          8           0       -3.673046    1.310313    0.924801
     27          1           0       -3.444551    2.180067    1.271874
     28          8           0       -1.485165    1.132393    0.654401
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8911583      0.2933500      0.2920405
 Leave Link  202 at Thu Jul  1 11:27:28 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.4377802931 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2219
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     166
 GePol: Fraction of low-weight points (<1% of avg)   =       7.48%
 GePol: Cavity surface area                          =    298.123 Ang**2
 GePol: Cavity volume                                =    306.396 Ang**3
 Leave Link  301 at Thu Jul  1 11:27:29 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.40D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.55D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   378   378   378   378   379 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 11:27:30 2021, MaxMem=  4294967296 cpu:        16.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 11:27:30 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.960530    0.278170   -0.000012    0.001706 Ang=  32.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04989536596    
 Leave Link  401 at Thu Jul  1 11:27:50 2021, MaxMem=  4294967296 cpu:       293.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14771883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.99D-15 for   2182.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.03D-15 for   1876    893.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.09D-14 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.90D-12 for   1675   1414.
 E= -2747.54477148126    
 DIIS: error= 5.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54477148126     IErMin= 1 ErrMin= 5.33D-03
 ErrMax= 5.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 1.68D-01
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.444 Goal=   None    Shift=    0.000
 GapD=    0.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.80D-03 MaxDP=8.05D-01              OVMax= 3.41D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.85D-03    CP:  1.04D+00
 E= -2747.58793754362     Delta-E=       -0.043166062361 Rises=F Damp=F
 DIIS: error= 9.07D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58793754362     IErMin= 2 ErrMin= 9.07D-04
 ErrMax= 9.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-03 BMatP= 1.68D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.07D-03
 Coeff-Com: -0.873D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.865D-01 0.109D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.24D-04 MaxDP=9.50D-02 DE=-4.32D-02 OVMax= 7.55D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.75D-04    CP:  1.03D+00  1.05D+00
 E= -2747.58949753639     Delta-E=       -0.001559992776 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58949753639     IErMin= 3 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 3.05D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com: -0.198D-01 0.128D+00 0.892D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.198D-01 0.127D+00 0.892D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.33D-04 MaxDP=5.95D-02 DE=-1.56D-03 OVMax= 2.69D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-04    CP:  1.04D+00  1.08D+00  9.59D-01
 E= -2747.58953998142     Delta-E=       -0.000042445025 Rises=F Damp=F
 DIIS: error= 2.29D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58953998142     IErMin= 3 ErrMin= 2.22D-04
 ErrMax= 2.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 2.89D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
 Coeff-Com:  0.160D-03-0.731D-01 0.508D+00 0.565D+00
 Coeff-En:   0.000D+00 0.000D+00 0.259D+00 0.741D+00
 Coeff:      0.160D-03-0.729D-01 0.507D+00 0.566D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=2.03D-02 DE=-4.24D-05 OVMax= 1.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.82D-05    CP:  1.04D+00  1.08D+00  1.03D+00  8.25D-01
 E= -2747.58958795784     Delta-E=       -0.000047976426 Rises=F Damp=F
 DIIS: error= 3.18D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58958795784     IErMin= 5 ErrMin= 3.18D-05
 ErrMax= 3.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-06 BMatP= 2.48D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.335D-01 0.136D+00 0.198D+00 0.699D+00
 Coeff:      0.107D-02-0.335D-01 0.136D+00 0.198D+00 0.699D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.83D-05 MaxDP=3.02D-03 DE=-4.80D-05 OVMax= 4.60D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  1.04D+00  1.07D+00  1.06D+00  8.50D-01  7.84D-01
 E= -2747.58959000631     Delta-E=       -0.000002048470 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58959000631     IErMin= 6 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 5.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-03-0.294D-02-0.218D-01-0.621D-02 0.278D+00 0.753D+00
 Coeff:      0.432D-03-0.294D-02-0.218D-01-0.621D-02 0.278D+00 0.753D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=1.55D-03 DE=-2.05D-06 OVMax= 5.12D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.04D+00  1.07D+00  1.07D+00  8.57D-01  8.91D-01
                    CP:  1.05D+00
 E= -2747.58959115656     Delta-E=       -0.000001150246 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58959115656     IErMin= 7 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.805D-04 0.595D-02-0.335D-01-0.421D-01-0.590D-01 0.225D+00
 Coeff-Com:  0.904D+00
 Coeff:     -0.805D-04 0.595D-02-0.335D-01-0.421D-01-0.590D-01 0.225D+00
 Coeff:      0.904D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.99D-03 DE=-1.15D-06 OVMax= 5.91D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.70D-06    CP:  1.04D+00  1.08D+00  1.07D+00  8.79D-01  9.36D-01
                    CP:  1.40D+00  1.36D+00
 E= -2747.58959216531     Delta-E=       -0.000001008748 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58959216531     IErMin= 8 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 6.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03 0.314D-02-0.593D-02-0.134D-01-0.102D+00-0.140D+00
 Coeff-Com:  0.338D+00 0.921D+00
 Coeff:     -0.159D-03 0.314D-02-0.593D-02-0.134D-01-0.102D+00-0.140D+00
 Coeff:      0.338D+00 0.921D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=1.36D-03 DE=-1.01D-06 OVMax= 6.39D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.15D-06    CP:  1.04D+00  1.08D+00  1.07D+00  8.91D-01  1.01D+00
                    CP:  1.61D+00  2.01D+00  1.58D+00
 E= -2747.58959311645     Delta-E=       -0.000000951142 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58959311645     IErMin= 9 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 4.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04-0.791D-02 0.489D-01 0.600D-01 0.545D-01-0.413D+00
 Coeff-Com: -0.128D+01 0.417D+00 0.212D+01
 Coeff:      0.574D-04-0.791D-02 0.489D-01 0.600D-01 0.545D-01-0.413D+00
 Coeff:     -0.128D+01 0.417D+00 0.212D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=4.20D-03 DE=-9.51D-07 OVMax= 1.94D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  1.04D+00  1.08D+00  1.07D+00  9.11D-01  1.10D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2747.58959542743     Delta-E=       -0.000002310981 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58959542743     IErMin=10 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 3.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-03-0.890D-02 0.384D-01 0.548D-01 0.152D+00-0.125D+00
 Coeff-Com: -0.124D+01-0.773D+00 0.141D+01 0.150D+01
 Coeff:      0.223D-03-0.890D-02 0.384D-01 0.548D-01 0.152D+00-0.125D+00
 Coeff:     -0.124D+01-0.773D+00 0.141D+01 0.150D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.87D-05 MaxDP=5.89D-03 DE=-2.31D-06 OVMax= 2.72D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  1.04D+00  1.08D+00  1.07D+00  9.53D-01  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58959714938     Delta-E=       -0.000001721945 Rises=F Damp=F
 DIIS: error= 6.36D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58959714938     IErMin=11 ErrMin= 6.36D-06
 ErrMax= 6.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 1.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-04-0.752D-04-0.476D-02-0.334D-02 0.290D-01 0.106D+00
 Coeff-Com:  0.277D-01-0.344D+00-0.310D+00 0.494D+00 0.101D+01
 Coeff:      0.449D-04-0.752D-04-0.476D-02-0.334D-02 0.290D-01 0.106D+00
 Coeff:      0.277D-01-0.344D+00-0.310D+00 0.494D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.12D-03 DE=-1.72D-06 OVMax= 9.61D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.87D-06    CP:  1.04D+00  1.08D+00  1.07D+00  9.71D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00
 E= -2747.58959734051     Delta-E=       -0.000000191136 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58959734051     IErMin=12 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-09 BMatP= 3.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-04 0.140D-02-0.798D-02-0.980D-02-0.127D-01 0.650D-01
 Coeff-Com:  0.197D+00 0.195D-01-0.379D+00-0.275D-01 0.372D+00 0.782D+00
 Coeff:     -0.178D-04 0.140D-02-0.798D-02-0.980D-02-0.127D-01 0.650D-01
 Coeff:      0.197D+00 0.195D-01-0.379D+00-0.275D-01 0.372D+00 0.782D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.41D-06 MaxDP=3.85D-04 DE=-1.91D-07 OVMax= 1.70D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.43D-07    CP:  1.04D+00  1.08D+00  1.07D+00  9.71D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.23D+00
 E= -2747.58959735658     Delta-E=       -0.000000016065 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58959735658     IErMin=13 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 9.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04 0.139D-03 0.395D-03 0.181D-03-0.775D-02-0.177D-01
 Coeff-Com:  0.397D-02 0.976D-01 0.189D-01-0.105D+00-0.200D+00 0.615D-01
 Coeff-Com:  0.115D+01
 Coeff:     -0.119D-04 0.139D-03 0.395D-03 0.181D-03-0.775D-02-0.177D-01
 Coeff:      0.397D-02 0.976D-01 0.189D-01-0.105D+00-0.200D+00 0.615D-01
 Coeff:      0.115D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=2.90D-04 DE=-1.61D-08 OVMax= 7.71D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.08D-07    CP:  1.04D+00  1.08D+00  1.07D+00  9.71D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  1.34D+00  1.81D+00
 E= -2747.58959736549     Delta-E=       -0.000000008913 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58959736549     IErMin=14 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 4.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.796D-05-0.704D-03 0.407D-02 0.509D-02 0.565D-02-0.351D-01
 Coeff-Com: -0.102D+00 0.899D-03 0.195D+00 0.544D-02-0.211D+00-0.403D+00
 Coeff-Com:  0.144D+00 0.139D+01
 Coeff:      0.796D-05-0.704D-03 0.407D-02 0.509D-02 0.565D-02-0.351D-01
 Coeff:     -0.102D+00 0.899D-03 0.195D+00 0.544D-02-0.211D+00-0.403D+00
 Coeff:      0.144D+00 0.139D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.34D-04 DE=-8.91D-09 OVMax= 8.34D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.69D-07    CP:  1.04D+00  1.08D+00  1.07D+00  9.70D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.42D+00  2.40D+00  2.48D+00
 E= -2747.58959737466     Delta-E=       -0.000000009174 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58959737466     IErMin=15 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D-05-0.319D-03 0.112D-02 0.151D-02 0.684D-02-0.949D-03
 Coeff-Com: -0.339D-01-0.695D-01 0.649D-01 0.629D-01 0.492D-01-0.177D+00
 Coeff-Com: -0.697D+00 0.491D+00 0.130D+01
 Coeff:      0.991D-05-0.319D-03 0.112D-02 0.151D-02 0.684D-02-0.949D-03
 Coeff:     -0.339D-01-0.695D-01 0.649D-01 0.629D-01 0.492D-01-0.177D+00
 Coeff:     -0.697D+00 0.491D+00 0.130D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.50D-04 DE=-9.17D-09 OVMax= 9.66D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.24D-07    CP:  1.04D+00  1.08D+00  1.07D+00  9.70D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.48D+00  2.82D+00  3.00D+00  2.10D+00
 E= -2747.58959738212     Delta-E=       -0.000000007451 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58959738212     IErMin=16 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-05 0.640D-03-0.410D-02-0.518D-02-0.207D-02 0.403D-01
 Coeff-Com:  0.104D+00-0.596D-01-0.172D+00 0.232D-01 0.278D+00 0.371D+00
 Coeff-Com: -0.639D+00-0.135D+01 0.900D+00 0.151D+01
 Coeff:     -0.348D-05 0.640D-03-0.410D-02-0.518D-02-0.207D-02 0.403D-01
 Coeff:      0.104D+00-0.596D-01-0.172D+00 0.232D-01 0.278D+00 0.371D+00
 Coeff:     -0.639D+00-0.135D+01 0.900D+00 0.151D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=2.34D-04 DE=-7.45D-09 OVMax= 1.49D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.75D-07    CP:  1.04D+00  1.08D+00  1.07D+00  9.69D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58959738861     Delta-E=       -0.000000006490 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58959738861     IErMin=17 ErrMin= 3.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-05 0.126D-03-0.520D-03-0.676D-03-0.201D-02 0.114D-02
 Coeff-Com:  0.172D-01 0.111D-01-0.178D-01-0.234D-01-0.964D-03 0.688D-01
 Coeff-Com:  0.188D+00-0.193D+00-0.389D+00 0.352D-01 0.131D+01
 Coeff:     -0.315D-05 0.126D-03-0.520D-03-0.676D-03-0.201D-02 0.114D-02
 Coeff:      0.172D-01 0.111D-01-0.178D-01-0.234D-01-0.964D-03 0.688D-01
 Coeff:      0.188D+00-0.193D+00-0.389D+00 0.352D-01 0.131D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.28D-07 MaxDP=9.50D-05 DE=-6.49D-09 OVMax= 6.09D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.84D-07    CP:  1.04D+00  1.08D+00  1.07D+00  9.68D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00
 E= -2747.58959738940     Delta-E=       -0.000000000797 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58959738940     IErMin=18 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 1.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-06-0.101D-03 0.680D-03 0.874D-03 0.929D-04-0.724D-02
 Coeff-Com: -0.172D-01 0.135D-01 0.286D-01-0.739D-02-0.520D-01-0.586D-01
 Coeff-Com:  0.156D+00 0.228D+00-0.259D+00-0.290D+00 0.284D+00 0.979D+00
 Coeff:      0.179D-06-0.101D-03 0.680D-03 0.874D-03 0.929D-04-0.724D-02
 Coeff:     -0.172D-01 0.135D-01 0.286D-01-0.739D-02-0.520D-01-0.586D-01
 Coeff:      0.156D+00 0.228D+00-0.259D+00-0.290D+00 0.284D+00 0.979D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=2.13D-05 DE=-7.97D-10 OVMax= 1.40D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.04D+00  1.08D+00  1.07D+00  9.68D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00  1.23D+00
 E= -2747.58959738956     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 3.04D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58959738956     IErMin=19 ErrMin= 3.04D-08
 ErrMax= 3.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 2.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.454D-06-0.366D-04 0.201D-03 0.263D-03 0.289D-03-0.151D-02
 Coeff-Com: -0.580D-02 0.123D-02 0.771D-02 0.191D-02-0.995D-02-0.205D-01
 Coeff-Com:  0.967D-02 0.708D-01-0.707D-02-0.658D-01-0.110D+00 0.226D+00
 Coeff-Com:  0.902D+00
 Coeff:      0.454D-06-0.366D-04 0.201D-03 0.263D-03 0.289D-03-0.151D-02
 Coeff:     -0.580D-02 0.123D-02 0.771D-02 0.191D-02-0.995D-02-0.205D-01
 Coeff:      0.967D-02 0.708D-01-0.707D-02-0.658D-01-0.110D+00 0.226D+00
 Coeff:      0.902D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.39D-08 MaxDP=6.23D-06 DE=-1.54D-10 OVMax= 2.25D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.04D+00  1.08D+00  1.07D+00  9.68D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00  1.27D+00  1.27D+00
 E= -2747.58959738955     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58959738956     IErMin=20 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 4.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-07 0.147D-04-0.104D-03-0.133D-03 0.318D-04 0.121D-02
 Coeff-Com:  0.257D-02-0.263D-02-0.437D-02 0.174D-02 0.878D-02 0.825D-02
 Coeff-Com: -0.300D-01-0.354D-01 0.535D-01 0.497D-01-0.815D-01-0.169D+00
 Coeff-Com:  0.182D+00 0.101D+01
 Coeff:      0.335D-07 0.147D-04-0.104D-03-0.133D-03 0.318D-04 0.121D-02
 Coeff:      0.257D-02-0.263D-02-0.437D-02 0.174D-02 0.878D-02 0.825D-02
 Coeff:     -0.300D-01-0.354D-01 0.535D-01 0.497D-01-0.815D-01-0.169D+00
 Coeff:      0.182D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=1.65D-06 DE= 8.19D-12 OVMax= 8.08D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58959738940     Delta-E=        0.000000000146 Rises=F Damp=F
 DIIS: error= 2.09D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58959738956     IErMin=20 ErrMin= 2.09D-08
 ErrMax= 2.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-13 BMatP= 1.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D-05-0.607D-04-0.774D-04-0.459D-04 0.559D-03 0.159D-02
 Coeff-Com: -0.634D-03-0.256D-02 0.693D-04 0.371D-02 0.571D-02-0.885D-02
 Coeff-Com: -0.214D-01 0.134D-01 0.240D-01 0.542D-02-0.857D-01-0.163D+00
 Coeff-Com:  0.207D+00 0.102D+01
 Coeff:      0.967D-05-0.607D-04-0.774D-04-0.459D-04 0.559D-03 0.159D-02
 Coeff:     -0.634D-03-0.256D-02 0.693D-04 0.371D-02 0.571D-02-0.885D-02
 Coeff:     -0.214D-01 0.134D-01 0.240D-01 0.542D-02-0.857D-01-0.163D+00
 Coeff:      0.207D+00 0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=5.75D-06 DE= 1.46D-10 OVMax= 6.76D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.00D+00
 E= -2747.58959738945     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.93D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58959738956     IErMin=20 ErrMin= 1.93D-08
 ErrMax= 1.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 5.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-05 0.792D-05-0.507D-04-0.170D-03-0.192D-03 0.878D-03
 Coeff-Com:  0.237D-03-0.623D-03-0.168D-02-0.617D-03 0.792D-02 0.540D-02
 Coeff-Com: -0.158D-01-0.106D-01 0.327D-01 0.423D-01-0.110D+00-0.353D+00
 Coeff-Com:  0.201D+00 0.120D+01
 Coeff:      0.535D-05 0.792D-05-0.507D-04-0.170D-03-0.192D-03 0.878D-03
 Coeff:      0.237D-03-0.623D-03-0.168D-02-0.617D-03 0.792D-02 0.540D-02
 Coeff:     -0.158D-01-0.106D-01 0.327D-01 0.423D-01-0.110D+00-0.353D+00
 Coeff:      0.201D+00 0.120D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=2.28D-06 DE=-4.73D-11 OVMax= 7.52D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.21D-09    CP:  1.00D+00  1.46D+00
 E= -2747.58959738942     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58959738956     IErMin=20 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 3.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-06 0.392D-05-0.121D-04 0.264D-06-0.193D-03 0.196D-03
 Coeff-Com:  0.503D-04 0.132D-04-0.609D-03 0.302D-03 0.316D-02 0.171D-03
 Coeff-Com: -0.390D-02-0.114D-01 0.213D-01 0.102D+00 0.395D-02-0.551D+00
 Coeff-Com: -0.289D+00 0.173D+01
 Coeff:      0.334D-06 0.392D-05-0.121D-04 0.264D-06-0.193D-03 0.196D-03
 Coeff:      0.503D-04 0.132D-04-0.609D-03 0.302D-03 0.316D-02 0.171D-03
 Coeff:     -0.390D-02-0.114D-01 0.213D-01 0.102D+00 0.395D-02-0.551D+00
 Coeff:     -0.289D+00 0.173D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=2.83D-06 DE= 2.82D-11 OVMax= 9.33D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.57D-09    CP:  1.00D+00  1.38D+00  2.36D+00
 E= -2747.58959738949     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58959738956     IErMin=20 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-14 BMatP= 1.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-04 0.440D-04 0.236D-04-0.361D-03 0.436D-04 0.239D-03
 Coeff-Com:  0.512D-03-0.465D-05-0.311D-02-0.155D-02 0.667D-02 0.375D-02
 Coeff-Com: -0.144D-01-0.174D-01 0.515D-01 0.158D+00-0.921D-01-0.569D+00
 Coeff-Com: -0.475D-01 0.152D+01
 Coeff:      0.237D-04 0.440D-04 0.236D-04-0.361D-03 0.436D-04 0.239D-03
 Coeff:      0.512D-03-0.465D-05-0.311D-02-0.155D-02 0.667D-02 0.375D-02
 Coeff:     -0.144D-01-0.174D-01 0.515D-01 0.158D+00-0.921D-01-0.569D+00
 Coeff:     -0.475D-01 0.152D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.39D-06 DE=-7.09D-11 OVMax= 8.41D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.12D-09    CP:  1.00D+00  1.46D+00  3.00D+00  1.76D+00
 E= -2747.58959738943     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 7.38D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58959738956     IErMin=20 ErrMin= 7.38D-09
 ErrMax= 7.38D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-14 BMatP= 9.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.62D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.67D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.71D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.34D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.64D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.608D-04 0.211D-03-0.167D-02-0.257D-02 0.332D-02 0.439D-02
 Coeff-Com:  0.827D-03-0.234D-01-0.443D-01 0.728D-01 0.321D+00-0.726D-01
 Coeff-Com: -0.117D+01 0.682D+00 0.123D+01
 Coeff:      0.608D-04 0.211D-03-0.167D-02-0.257D-02 0.332D-02 0.439D-02
 Coeff:      0.827D-03-0.234D-01-0.443D-01 0.728D-01 0.321D+00-0.726D-01
 Coeff:     -0.117D+01 0.682D+00 0.123D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.20D-09 MaxDP=1.06D-06 DE= 6.00D-11 OVMax= 7.73D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.08D-09    CP:  1.00D+00  1.66D+00  3.00D+00  2.31D+00  2.51D+00
 E= -2747.58959738945     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 3.95D-09 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58959738956     IErMin=16 ErrMin= 3.95D-09
 ErrMax= 3.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 5.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.52D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.143D-03 0.829D-03-0.556D-04-0.249D-02-0.832D-03 0.750D-02
 Coeff-Com:  0.463D-02-0.338D-01-0.731D-01 0.824D-01 0.326D+00-0.532D-01
 Coeff-Com: -0.974D+00 0.118D+00 0.160D+01
 Coeff:      0.143D-03 0.829D-03-0.556D-04-0.249D-02-0.832D-03 0.750D-02
 Coeff:      0.463D-02-0.338D-01-0.731D-01 0.824D-01 0.326D+00-0.532D-01
 Coeff:     -0.974D+00 0.118D+00 0.160D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.51D-09 MaxDP=9.25D-07 DE=-1.73D-11 OVMax= 7.10D-07

 Error on total polarization charges =  0.01484
 SCF Done:  E(UBHandHLYP) =  -2747.58959739     A.U. after   26 cycles
            NFock= 26  Conv=0.85D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739170912030D+03 PE=-9.636128667027D+03 EE= 2.584930377314D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 11:31:38 2021, MaxMem=  4294967296 cpu:      3610.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16004929D+03


 **** Warning!!: The largest beta MO coefficient is  0.15940730D+03

 Leave Link  801 at Thu Jul  1 11:31:38 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 11:31:40 2021, MaxMem=  4294967296 cpu:        23.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 11:31:40 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     284
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:36:00 2021, MaxMem=  4294967296 cpu:      4115.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 6.85D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.64D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-03 6.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.56D-05 8.12D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-07 4.21D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-09 3.76D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.23D-11 2.99D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.79D-13 2.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-15 3.67D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.64D-15 8.16D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D-15 2.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.21 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 11:53:33 2021, MaxMem=  4294967296 cpu:     16657.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     284
 Leave Link  701 at Thu Jul  1 11:53:42 2021, MaxMem=  4294967296 cpu:       146.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 11:53:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 11:57:12 2021, MaxMem=  4294967296 cpu:      3307.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.32286584D-01-4.56051997D+00 3.10542924D+00
 Polarizability= 1.83269014D+02-6.04966628D-01 1.47617972D+02
                -1.73041197D-01 2.93336858D+00 1.37747752D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007933   -0.000295206   -0.000008624
      2        6          -0.000224368    0.000401037   -0.000340403
      3        6           0.000397837   -0.000139458    0.000245550
      4        1          -0.000318201    0.000049943   -0.000083210
      5        1          -0.000338686    0.000209914   -0.000152351
      6        1          -0.000008609   -0.000395192   -0.000414758
      7        7          -0.000067723    0.000099298    0.000919483
      8        1          -0.000203582   -0.000380650    0.000007030
      9        1           0.000928675    0.000374776   -0.000542627
     10        1           0.000186845   -0.000002500    0.000178217
     11        8          -0.000203315    0.000060609   -0.000067857
     12        1           0.000268677   -0.000054435    0.000367031
     13        8           0.000347254    0.000304574   -0.000102071
     14       29           0.000183740   -0.000136292   -0.000681553
     15       17          -0.000109404    0.000211185   -0.000097033
     16        6           0.000459754   -0.000380334    0.000017572
     17        6          -0.000257249   -0.000025467   -0.000027516
     18        6           0.000034719   -0.000203201    0.000024258
     19        1           0.000273716   -0.000108016   -0.000044590
     20        1           0.000021314   -0.000156094   -0.000071484
     21        1           0.000006500   -0.000058739    0.000007509
     22        7          -0.000255027   -0.000063117    0.000793753
     23        1           0.000285549    0.000375890   -0.000082698
     24        1          -0.001117714   -0.000317253   -0.000052413
     25        1          -0.000030611    0.000321050    0.000355565
     26        8           0.000184861    0.000129835    0.000058483
     27        1           0.000014455    0.000035029    0.000027438
     28        8          -0.000451476    0.000142814   -0.000232699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001117714 RMS     0.000312166
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 11:57:13 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001190449 RMS     0.000285556
 Search for a local minimum.
 Step number   4 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28556D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.33D-03 DEPred=-1.72D-03 R= 7.71D-01
 TightC=F SS=  1.41D+00  RLast= 8.11D-01 DXNew= 5.0454D-01 2.4343D+00
 Trust test= 7.71D-01 RLast= 8.11D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00056   0.00065   0.00111   0.00190   0.00278
     Eigenvalues ---    0.00301   0.00304   0.00358   0.00638   0.01080
     Eigenvalues ---    0.01216   0.01359   0.01515   0.01766   0.02006
     Eigenvalues ---    0.02420   0.02801   0.02982   0.03458   0.03650
     Eigenvalues ---    0.03942   0.03996   0.04150   0.04706   0.04739
     Eigenvalues ---    0.04766   0.04779   0.04873   0.04936   0.04981
     Eigenvalues ---    0.05194   0.05344   0.05717   0.05862   0.06263
     Eigenvalues ---    0.07754   0.08198   0.08913   0.09509   0.12578
     Eigenvalues ---    0.12910   0.13304   0.13373   0.13455   0.15876
     Eigenvalues ---    0.16150   0.16275   0.16657   0.17599   0.17938
     Eigenvalues ---    0.21055   0.21172   0.23833   0.25221   0.29577
     Eigenvalues ---    0.30241   0.31232   0.31555   0.33399   0.33945
     Eigenvalues ---    0.35869   0.36023   0.36053   0.36102   0.36352
     Eigenvalues ---    0.36566   0.36936   0.37201   0.46871   0.47137
     Eigenvalues ---    0.47868   0.48060   0.50838   0.51502   0.55234
     Eigenvalues ---    0.56054   0.80797   0.82509
 Eigenvalue     1 is  -5.61D-04 should be greater than     0.000000 Eigenvector:
                          D46       D45       D47       D52       D84
   1                    0.25873   0.23847   0.23751   0.19788  -0.19362
                          D85       D87       D88       D49       D51
   1                   -0.19179  -0.19017  -0.18834   0.17955   0.17761
 RFO step:  Lambda=-7.31843338D-04 EMin=-5.60509787D-04
 Quintic linear search produced a step of  0.17593.
 Iteration  1 RMS(Cart)=  0.12113657 RMS(Int)=  0.00822688
 Iteration  2 RMS(Cart)=  0.01498104 RMS(Int)=  0.00132487
 Iteration  3 RMS(Cart)=  0.00017501 RMS(Int)=  0.00131779
 Iteration  4 RMS(Cart)=  0.00000115 RMS(Int)=  0.00131779
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00131779
 ITry= 1 IFail=0 DXMaxC= 6.87D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86802  -0.00066   0.00010  -0.00307  -0.00415   2.86387
    R2        2.46006  -0.00012  -0.00039  -0.00195  -0.00234   2.45771
    R3        2.30495  -0.00055   0.00009   0.00189   0.00149   2.30644
    R4        2.87731  -0.00044  -0.00045  -0.00132  -0.00177   2.87553
    R5        2.78017  -0.00014   0.00106  -0.00483  -0.00429   2.77587
    R6        2.05671   0.00028   0.00000   0.00073   0.00073   2.05744
    R7        2.04929  -0.00005   0.00001  -0.00033  -0.00033   2.04896
    R8        2.05090   0.00027  -0.00009   0.00042   0.00033   2.05123
    R9        2.05181   0.00022  -0.00007   0.00043   0.00037   2.05218
   R10        1.91190   0.00045  -0.00195   0.00450   0.00255   1.91445
   R11        1.90800   0.00016   0.00011  -0.00011   0.00000   1.90800
   R12        3.85148   0.00095   0.00025   0.03039   0.03142   3.88291
   R13        1.81305   0.00038  -0.00002   0.00096   0.00094   1.81400
   R14        3.83279   0.00025   0.00006  -0.04890  -0.04808   3.78471
   R15        4.58440  -0.00023  -0.01213   0.03733   0.02520   4.60960
   R16        3.86529   0.00119   0.00653  -0.03554  -0.03165   3.83364
   R17        3.81339  -0.00002  -0.00095   0.01938   0.01708   3.83047
   R18        2.85176  -0.00014  -0.00006   0.00173   0.00474   2.85649
   R19        2.45416  -0.00024  -0.00056   0.00242   0.00186   2.45602
   R20        2.31051  -0.00080  -0.00005  -0.00191   0.00001   2.31051
   R21        2.87620  -0.00058  -0.00050   0.00264   0.00214   2.87835
   R22        2.78413  -0.00017   0.00161   0.00016   0.00250   2.78663
   R23        2.05756  -0.00044   0.00019  -0.00283  -0.00264   2.05491
   R24        2.05258   0.00006  -0.00008   0.00211   0.00203   2.05461
   R25        2.04956  -0.00014   0.00001  -0.00018  -0.00017   2.04939
   R26        2.04721   0.00001  -0.00002  -0.00051  -0.00053   2.04668
   R27        1.91228  -0.00046  -0.00084  -0.00302  -0.00387   1.90841
   R28        1.90751   0.00031  -0.00248   0.00250   0.00002   1.90753
   R29        1.82154  -0.00003   0.00012  -0.00032  -0.00020   1.82134
    A1        2.09855  -0.00046   0.00054   0.00514   0.00622   2.10477
    A2        2.11241   0.00001  -0.00103  -0.00263  -0.00474   2.10768
    A3        2.07133   0.00044   0.00045  -0.00226  -0.00128   2.07005
    A4        2.00718  -0.00055   0.00203  -0.00300  -0.00051   2.00667
    A5        1.86579   0.00052  -0.00123   0.00171  -0.00047   1.86532
    A6        1.82586  -0.00012  -0.00019  -0.00201  -0.00209   1.82377
    A7        1.97766   0.00000   0.00039   0.00768   0.00833   1.98599
    A8        1.90762   0.00030   0.00024  -0.00147  -0.00146   1.90616
    A9        1.86911  -0.00015  -0.00151  -0.00377  -0.00501   1.86410
   A10        1.89970  -0.00014   0.00024  -0.00213  -0.00189   1.89781
   A11        1.95108  -0.00028   0.00082  -0.00086  -0.00004   1.95104
   A12        1.95370  -0.00045  -0.00025  -0.00368  -0.00393   1.94977
   A13        1.89787   0.00012   0.00008  -0.00074  -0.00066   1.89721
   A14        1.85760   0.00047  -0.00103   0.00623   0.00520   1.86280
   A15        1.90081   0.00033   0.00006   0.00157   0.00163   1.90244
   A16        1.92403  -0.00023  -0.00407   0.01096   0.00610   1.93013
   A17        1.91190   0.00003  -0.00043  -0.00217  -0.00273   1.90917
   A18        1.92469  -0.00058  -0.00376  -0.01623  -0.01915   1.90554
   A19        1.85316  -0.00001  -0.00141   0.00612   0.00495   1.85810
   A20        1.91144   0.00052   0.01055  -0.03153  -0.02137   1.89007
   A21        1.93750   0.00029  -0.00067   0.03390   0.03304   1.97054
   A22        1.98637  -0.00025   0.00023   0.00268   0.00291   1.98929
   A23        1.99999   0.00008  -0.00103   0.00863   0.00842   2.00841
   A24        1.40477  -0.00012  -0.00055  -0.00085  -0.00380   1.40097
   A25        1.73149  -0.00002  -0.00503   0.05875   0.05380   1.78529
   A26        1.72783   0.00023   0.00480   0.00508   0.01067   1.73849
   A27        2.78521   0.00007   0.00443  -0.08597  -0.08194   2.70327
   A28        1.74091   0.00000   0.00163  -0.03829  -0.03597   1.70493
   A29        2.74030   0.00042  -0.00061   0.16600   0.16466   2.90496
   A30        1.59642   0.00010   0.00032   0.00437   0.01601   1.61243
   A31        1.79770  -0.00043  -0.00132  -0.12902  -0.12941   1.66830
   A32        1.75661  -0.00006   0.00041   0.03097   0.03203   1.78865
   A33        1.41623  -0.00003  -0.00283   0.01491   0.01534   1.43157
   A34        2.00959  -0.00010   0.00042  -0.00887  -0.00851   2.00108
   A35        2.13350   0.00024  -0.00130   0.01060   0.00940   2.14290
   A36        2.13944  -0.00014   0.00083  -0.00130  -0.00057   2.13887
   A37        1.98384  -0.00024   0.00314  -0.01896  -0.01547   1.96836
   A38        1.87557   0.00027  -0.00213   0.01256   0.00970   1.88527
   A39        1.82552   0.00000  -0.00106   0.01131   0.01006   1.83558
   A40        1.98200  -0.00012   0.00056  -0.02006  -0.01951   1.96248
   A41        1.90670   0.00014   0.00025   0.00635   0.00667   1.91336
   A42        1.88127  -0.00004  -0.00108   0.01289   0.01190   1.89317
   A43        1.94071  -0.00040   0.00077  -0.01040  -0.00963   1.93108
   A44        1.90483  -0.00003   0.00015   0.00043   0.00057   1.90540
   A45        1.92891   0.00002  -0.00057   0.00561   0.00504   1.93395
   A46        1.89798   0.00020  -0.00003   0.00026   0.00021   1.89820
   A47        1.89629   0.00019  -0.00014   0.00269   0.00257   1.89886
   A48        1.89429   0.00004  -0.00019   0.00159   0.00139   1.89568
   A49        1.94081  -0.00054  -0.00271   0.02115   0.01189   1.95269
   A50        1.90620   0.00064   0.00760   0.02453   0.03388   1.94008
   A51        1.92443   0.00030   0.00469  -0.04893  -0.04197   1.88246
   A52        1.92223  -0.00041  -0.00406  -0.00793  -0.01039   1.91184
   A53        1.91468   0.00023   0.00020   0.00806   0.01014   1.92482
   A54        1.85353  -0.00019  -0.00568   0.00201  -0.00453   1.84899
   A55        1.93715  -0.00004   0.00030  -0.00103  -0.00073   1.93642
   A56        1.99989   0.00005   0.00199  -0.01000  -0.01326   1.98663
    D1        0.66226  -0.00001  -0.01085   0.01089  -0.00006   0.66220
    D2        2.87414   0.00002  -0.00986   0.02024   0.01021   2.88436
    D3       -1.43036   0.00002  -0.01216   0.01581   0.00347  -1.42689
    D4       -2.52526  -0.00016  -0.01183   0.01748   0.00549  -2.51977
    D5       -0.31337  -0.00013  -0.01083   0.02684   0.01577  -0.29761
    D6        1.66531  -0.00014  -0.01314   0.02241   0.00902   1.67433
    D7       -0.06802   0.00011  -0.00256   0.02177   0.01915  -0.04886
    D8        3.11843   0.00027  -0.00158   0.01534   0.01381   3.13224
    D9       -0.01153  -0.00017  -0.00097  -0.05416  -0.05546  -0.06698
   D10        3.08484  -0.00034  -0.00193  -0.04747  -0.04982   3.03503
   D11        3.08892   0.00013  -0.00238   0.02403   0.02134   3.11025
   D12        0.99218   0.00025  -0.00314   0.02690   0.02343   1.01562
   D13       -1.14579   0.00035  -0.00364   0.02817   0.02421  -1.12157
   D14        0.93543  -0.00015  -0.00267   0.01767   0.01534   0.95078
   D15       -1.16130  -0.00002  -0.00344   0.02054   0.01744  -1.14386
   D16        2.98392   0.00007  -0.00393   0.02182   0.01822   3.00213
   D17       -1.14742  -0.00016  -0.00118   0.01852   0.01733  -1.13008
   D18        3.03904  -0.00004  -0.00195   0.02139   0.01943   3.05846
   D19        0.90106   0.00006  -0.00244   0.02267   0.02021   0.92127
   D20       -1.64709   0.00001   0.00823   0.04850   0.05661  -1.59048
   D21        2.60302   0.00013   0.01266   0.03600   0.04866   2.65168
   D22        0.46566   0.00013   0.01633   0.00565   0.02177   0.48743
   D23        0.58222  -0.00030   0.01020   0.05144   0.06161   0.64383
   D24       -1.45086  -0.00017   0.01462   0.03893   0.05365  -1.39720
   D25        2.69497  -0.00018   0.01830   0.00858   0.02677   2.72173
   D26        2.68703  -0.00003   0.00970   0.05172   0.06144   2.74847
   D27        0.65395   0.00010   0.01413   0.03921   0.05349   0.70744
   D28       -1.48341   0.00009   0.01781   0.00887   0.02660  -1.45681
   D29       -0.39193  -0.00002  -0.01390  -0.02471  -0.03847  -0.43040
   D30        1.32613  -0.00003  -0.01159  -0.07256  -0.08404   1.24209
   D31       -3.12696  -0.00044  -0.01288  -0.19274  -0.20497   2.95125
   D32       -1.57762   0.00010  -0.00810  -0.14503  -0.15399  -1.73161
   D33        1.72831  -0.00034  -0.01441  -0.04200  -0.05608   1.67223
   D34       -2.83681  -0.00035  -0.01210  -0.08985  -0.10165  -2.93846
   D35       -1.00672  -0.00075  -0.01339  -0.21003  -0.22258  -1.22930
   D36        0.54262  -0.00021  -0.00861  -0.16231  -0.17160   0.37103
   D37       -2.51417   0.00014  -0.01026  -0.03368  -0.04386  -2.55803
   D38       -0.79611   0.00013  -0.00796  -0.08153  -0.08943  -0.88554
   D39        1.03398  -0.00028  -0.00925  -0.20171  -0.21036   0.82362
   D40        2.58332   0.00026  -0.00446  -0.15399  -0.15937   2.42395
   D41        0.23144   0.00019   0.00874   0.04445   0.05334   0.28478
   D42       -1.47560   0.00023   0.01420  -0.02122  -0.00645  -1.48205
   D43        1.81327   0.00045   0.01995   0.03196   0.05359   1.86686
   D44        3.04367   0.00027   0.01363  -0.05120  -0.03915   3.00452
   D45        3.06149  -0.00002   0.02544  -0.20087  -0.17459   2.88690
   D46        0.93654   0.00043   0.02711  -0.22115  -0.19317   0.74337
   D47       -1.09388   0.00011   0.02711  -0.20995  -0.18256  -1.27643
   D48        1.54594  -0.00027   0.01546  -0.21531  -0.20061   1.34533
   D49       -0.57901   0.00017   0.01713  -0.23559  -0.21919  -0.79821
   D50       -2.60943  -0.00015   0.01714  -0.22439  -0.20858  -2.81801
   D51       -1.44667  -0.00006   0.02122  -0.16499  -0.14318  -1.58985
   D52        2.71156   0.00038   0.02289  -0.18528  -0.16175   2.54981
   D53        0.68115   0.00006   0.02289  -0.17407  -0.15114   0.53001
   D54        0.28069  -0.00008   0.02118  -0.11423  -0.09268   0.18801
   D55       -1.84426   0.00036   0.02285  -0.13451  -0.11126  -1.95553
   D56        2.40851   0.00004   0.02286  -0.12330  -0.10065   2.30786
   D57       -1.77457  -0.00050  -0.01882   0.00675  -0.01103  -1.78560
   D58       -2.92838  -0.00035  -0.01335  -0.10327  -0.11315  -3.04153
   D59        1.60594  -0.00036  -0.01510  -0.06695  -0.08192   1.52401
   D60       -0.16864   0.00008  -0.01325   0.06658   0.05215  -0.11649
   D61       -0.75226   0.00005   0.01565  -0.11392  -0.09803  -0.85030
   D62       -2.96076   0.00016   0.01431  -0.08392  -0.06925  -3.03001
   D63        1.32603   0.00010   0.01698  -0.10914  -0.09190   1.23413
   D64        2.42725   0.00011   0.01724  -0.12619  -0.10900   2.31825
   D65        0.21875   0.00022   0.01590  -0.09619  -0.08021   0.13854
   D66       -1.77764   0.00015   0.01857  -0.12141  -0.10287  -1.88051
   D67       -3.08859   0.00000   0.00147  -0.01592  -0.01456  -3.10315
   D68        0.01494  -0.00005  -0.00017  -0.00332  -0.00338   0.01156
   D69        0.01439  -0.00013   0.00192  -0.00096   0.00219   0.01658
   D70       -3.08647  -0.00007   0.00363  -0.01401  -0.00949  -3.09595
   D71       -1.08292  -0.00006   0.00067  -0.02225  -0.02160  -1.10452
   D72        3.10652  -0.00004   0.00013  -0.01636  -0.01626   3.09026
   D73        1.02461  -0.00008   0.00062  -0.02199  -0.02141   1.00320
   D74        1.06847   0.00002   0.00075  -0.03678  -0.03602   1.03245
   D75       -1.02527   0.00004   0.00022  -0.03089  -0.03068  -1.05595
   D76       -3.10718   0.00000   0.00070  -0.03652  -0.03583   3.14018
   D77       -3.11423  -0.00001  -0.00007  -0.02907  -0.02910   3.13986
   D78        1.07522   0.00001  -0.00060  -0.02319  -0.02376   1.05146
   D79       -1.00669  -0.00003  -0.00012  -0.02882  -0.02891  -1.03560
   D80       -0.32931   0.00001  -0.02455   0.13608   0.11189  -0.21742
   D81        1.78628   0.00018  -0.01949   0.17570   0.15579   1.94207
   D82       -2.46278  -0.00016  -0.02882   0.17826   0.15012  -2.31266
   D83       -2.53890   0.00019  -0.02740   0.16542   0.13826  -2.40063
   D84       -0.42331   0.00036  -0.02235   0.20504   0.18217  -0.24114
   D85        1.61081   0.00002  -0.03168   0.20760   0.17650   1.78731
   D86        1.62950   0.00012  -0.02733   0.16114   0.13408   1.76358
   D87       -2.53810   0.00029  -0.02228   0.20076   0.17799  -2.36011
   D88       -0.50398  -0.00005  -0.03160   0.20332   0.17232  -0.33166
         Item               Value     Threshold  Converged?
 Maximum Force            0.001190     0.000450     NO 
 RMS     Force            0.000286     0.000300     YES
 Maximum Displacement     0.686577     0.001800     NO 
 RMS     Displacement     0.126446     0.001200     NO 
 Predicted change in Energy=-5.183319D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 11:57:13 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.732324   -0.393277   -0.930590
      2          6           0        2.873426    0.320233    0.398966
      3          6           0        4.056041    1.273004    0.494449
      4          1           0        4.042195    1.748808    1.468639
      5          1           0        4.015754    2.042991   -0.269570
      6          1           0        5.002980    0.747075    0.416834
      7          7           0        1.578463    0.952829    0.682950
      8          1           0        2.998766   -0.480474    1.125970
      9          1           0        1.555382    1.897169    0.316850
     10          1           0        1.455181    1.030214    1.682074
     11          8           0        3.784034   -0.801989   -1.577377
     12          1           0        4.615177   -0.570595   -1.156525
     13          8           0        1.629995   -0.633480   -1.396241
     14         29           0        0.085596   -0.127794   -0.225667
     15         17           0        0.020079   -2.158955    1.123501
     16          6           0       -2.410830   -0.229853   -1.393295
     17          6           0       -2.780848    0.400509   -0.070178
     18          6           0       -3.702377    1.603076   -0.227083
     19          1           0       -3.205495    2.397332   -0.778788
     20          1           0       -3.971381    1.976160    0.755039
     21          1           0       -4.608553    1.327432   -0.752319
     22          7           0       -1.532861    0.736485    0.639860
     23          1           0       -3.292877   -0.382120    0.484608
     24          1           0       -1.429653    1.740067    0.685090
     25          1           0       -1.578482    0.419088    1.596998
     26          8           0       -3.416075   -0.459189   -2.184515
     27          1           0       -3.124839   -0.891298   -2.995317
     28          8           0       -1.261843   -0.528249   -1.686063
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515495   0.000000
     3  C    2.561143   1.521666   0.000000
     4  H    3.472837   2.133319   1.084264   0.000000
     5  H    2.831880   2.172498   1.085462   1.763126   0.000000
     6  H    2.876079   2.171984   1.085965   1.741514   1.767813
     7  N    2.397271   1.468930   2.505282   2.705711   2.834808
     8  H    2.075580   1.088750   2.142740   2.485129   3.057724
     9  H    2.861371   2.056869   2.583489   2.744607   2.533492
    10  H    3.237813   2.040063   2.869473   2.693432   3.375080
    11  O    1.300567   2.448371   2.944834   3.981386   3.139740
    12  H    1.904632   2.499365   2.537165   3.549568   2.824329
    13  O    1.220516   2.382952   3.618714   4.438643   3.758289
    14  Cu   2.751830   2.891867   4.271444   4.695422   4.490031
    15  Cl   3.833168   3.848755   5.335076   5.618465   5.963423
    16  C    5.166511   5.606974   6.902360   7.331255   6.908658
    17  C    5.636087   5.674271   6.915425   7.123187   6.995091
    18  C    6.773900   6.728953   7.798885   7.929383   7.730775
    19  H    6.562640   6.531059   7.457557   7.615808   7.247848
    20  H    7.307205   7.051260   8.062372   8.048499   8.052864
    21  H    7.541955   7.636747   8.754003   8.941233   8.667395
    22  N    4.683426   4.432455   5.616478   5.726511   5.772447
    23  H    6.189181   6.206765   7.533002   7.701458   7.737314
    24  H    4.948094   4.540296   5.508841   5.527672   5.536750
    25  H    5.062774   4.611349   5.804536   5.777253   6.116912
    26  O    6.275307   6.843953   8.124645   8.593404   8.072174
    27  H    6.230367   6.997724   8.272104   8.846663   8.187052
    28  O    4.067226   4.708261   6.023208   6.577991   6.039102
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440999   0.000000
     8  H    2.454919   2.065885   0.000000
     9  H    3.635745   1.013085   2.896760   0.000000
    10  H    3.777285   1.009671   2.230265   1.620336   0.000000
    11  O    2.803980   3.612895   2.833392   3.980005   4.405059
    12  H    2.088565   3.863434   2.798338   4.197980   4.539362
    13  O    4.070652   2.615734   2.873760   3.056867   3.503493
    14  Cu   5.035759   2.054746   3.230768   2.560287   2.618438
    15  Cl   5.811514   3.507968   3.419046   4.411347   3.541513
    16  C    7.693864   4.650160   5.972707   4.814526   5.098206
    17  C    7.806745   4.458234   5.967481   4.603550   4.627187
    18  C    8.771010   5.397986   7.146835   5.293995   5.529327
    19  H    8.457655   5.206681   7.099488   4.910860   5.444884
    20  H    9.064447   5.643862   7.399702   5.544670   5.585856
    21  H    9.699757   6.362349   8.041628   6.281864   6.540908
    22  N    6.539654   3.119134   4.717301   3.314931   3.178189
    23  H    8.372629   5.054837   6.325013   5.359936   5.096338
    24  H    6.514351   3.109423   4.973537   3.011763   3.133710
    25  H    6.694476   3.329664   4.688526   3.693861   3.095776
    26  O    8.893963   5.929718   7.218722   6.043562   6.395152
    27  H    8.965962   6.249120   7.392721   6.375772   6.822520
    28  O    6.730278   3.984112   5.105154   4.222685   4.599497
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959926   0.000000
    13  O    2.168200   2.995452   0.000000
    14  Cu   3.995011   4.645393   2.002781   0.000000
    15  Cl   4.827366   5.369947   3.356784   2.439295   0.000000
    16  C    6.223951   7.038248   4.060934   2.757882   3.995625
    17  C    6.842173   7.538195   4.720499   2.918866   3.977552
    18  C    7.978345   8.646989   5.899432   4.164691   5.462017
    19  H    7.728320   8.373422   5.740125   4.184912   5.897694
    20  H    8.561819   9.158003   6.543213   4.674127   5.759054
    21  H    8.697739   9.425660   6.571094   4.942679   6.090798
    22  N    5.962585   6.537111   4.003269   2.028673   3.321009
    23  H    7.383140   8.078747   5.275930   3.461683   3.813267
    24  H    6.226021   6.728349   4.396261   2.571840   4.182858
    25  H    6.350139   6.850020   4.512394   2.527912   3.070163
    26  O    7.233789   8.097541   5.110241   4.025991   5.063529
    27  H    7.053443   7.961900   5.023142   4.308224   5.334991
    28  O    5.054466   5.900980   2.908229   2.026996   3.492303
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.511592   0.000000
    18  C    2.527405   1.523155   0.000000
    19  H    2.812688   2.160962   1.087250   0.000000
    20  H    3.452123   2.140333   1.084489   1.765387   0.000000
    21  H    2.768749   2.159862   1.083055   1.764641   1.760387
    22  N    2.416269   1.474620   2.491861   2.751124   2.737963
    23  H    2.080315   1.087414   2.148301   3.054367   2.468802
    24  H    3.027041   2.047088   2.452773   2.393439   2.553628
    25  H    3.171084   2.055603   3.039741   3.493563   2.976464
    26  O    1.299670   2.369181   2.857700   3.190631   3.857495
    27  H    1.874511   3.216137   3.770753   3.966686   4.796261
    28  O    1.222671   2.404382   3.553502   3.627665   4.424097
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427427   0.000000
    23  H    2.486676   2.091180   0.000000
    24  H    3.513091   1.009889   2.831161   0.000000
    25  H    3.940267   1.009423   2.195106   1.612052   0.000000
    26  O    2.581706   3.599058   2.673076   4.125194   4.295108
    27  H    3.486432   4.289356   3.520992   4.831473   5.019729
    28  O    3.939022   2.661375   2.976284   3.285693   3.431646
                   26         27         28
    26  O    0.000000
    27  H    0.963814   0.000000
    28  O    2.212224   2.305798   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.66D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.554494    0.684539    0.594315
      2          6           0        2.796610   -0.678561   -0.022178
      3          6           0        3.952127   -1.461611    0.583693
      4          1           0        4.014362   -2.426390    0.092819
      5          1           0        3.816134   -1.621111    1.648726
      6          1           0        4.903872   -0.965184    0.419193
      7          7           0        1.514459   -1.394689    0.009470
      8          1           0        3.014752   -0.469688   -1.068200
      9          1           0        1.427271   -1.931563    0.864167
     10          1           0        1.482772   -2.059024   -0.750194
     11          8           0        3.553541    1.431435    0.962451
     12          1           0        4.412637    1.019749    0.844440
     13          8           0        1.421627    1.121765    0.717220
     14         29           0       -0.021788   -0.031715   -0.055547
     15         17           0        0.103684    0.782927   -2.351365
     16          6           0       -2.611976    0.672653    0.577465
     17          6           0       -2.876443   -0.635806   -0.131689
     18          6           0       -3.846317   -1.532277    0.627051
     19          1           0       -3.428680   -1.821860    1.588214
     20          1           0       -4.033991   -2.427484    0.044383
     21          1           0       -4.788437   -1.024956    0.794511
     22          7           0       -1.578814   -1.291592   -0.377872
     23          1           0       -3.309234   -0.357837   -1.089758
     24          1           0       -1.503739   -2.118423    0.197098
     25          1           0       -1.524614   -1.612537   -1.333378
     26          8           0       -3.679029    1.299240    0.974869
     27          1           0       -3.451334    2.139707    1.388036
     28          8           0       -1.486518    1.122175    0.739322
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9002277      0.2950332      0.2927032
 Leave Link  202 at Thu Jul  1 11:57:13 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.7545100497 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    296.464 Ang**2
 GePol: Cavity volume                                =    305.920 Ang**3
 Leave Link  301 at Thu Jul  1 11:57:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.35D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.33D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 11:57:15 2021, MaxMem=  4294967296 cpu:        19.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 11:57:15 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999973    0.006988   -0.002046   -0.000432 Ang=   0.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05030095513    
 Leave Link  401 at Thu Jul  1 11:57:20 2021, MaxMem=  4294967296 cpu:        63.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for    489.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.19D-15 for   1805    161.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2197.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.52D-11 for   1599   1592.
 E= -2747.54740087997    
 DIIS: error= 3.96D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54740087997     IErMin= 1 ErrMin= 3.96D-03
 ErrMax= 3.96D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01
 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.83D-03 MaxDP=5.87D-01              OVMax= 3.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.10D-03    CP:  9.57D-01
 E= -2747.58690664052     Delta-E=       -0.039505760551 Rises=F Damp=F
 DIIS: error= 7.22D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58690664052     IErMin= 2 ErrMin= 7.22D-04
 ErrMax= 7.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 1.30D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.15D-04 MaxDP=7.15D-02 DE=-3.95D-02 OVMax= 1.00D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.16D-04    CP:  9.60D-01  1.05D+00
 E= -2747.58859318403     Delta-E=       -0.001686543502 Rises=F Damp=F
 DIIS: error= 2.62D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58859318403     IErMin= 3 ErrMin= 2.62D-04
 ErrMax= 2.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-04 BMatP= 2.93D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03
 Coeff-Com: -0.332D-01 0.232D+00 0.802D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.331D-01 0.231D+00 0.802D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.40D-04 MaxDP=3.24D-02 DE=-1.69D-03 OVMax= 4.26D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.05D-04    CP:  9.59D-01  1.05D+00  9.85D-01
 E= -2747.58873089409     Delta-E=       -0.000137710069 Rises=F Damp=F
 DIIS: error= 2.06D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58873089409     IErMin= 4 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 4.30D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
 Coeff-Com:  0.295D-02-0.910D-01 0.413D+00 0.675D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.294D-02-0.908D-01 0.412D+00 0.676D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=1.93D-02 DE=-1.38D-04 OVMax= 3.80D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  9.60D-01  1.05D+00  9.96D-01  9.10D-01
 E= -2747.58882167760     Delta-E=       -0.000090783507 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58882167760     IErMin= 5 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 2.27D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com:  0.328D-02-0.522D-01 0.119D+00 0.270D+00 0.660D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.327D-02-0.521D-01 0.119D+00 0.269D+00 0.661D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.12D-05 MaxDP=7.82D-03 DE=-9.08D-05 OVMax= 2.96D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.13D-05    CP:  9.60D-01  1.05D+00  1.03D+00  9.56D-01  9.53D-01
 E= -2747.58886130406     Delta-E=       -0.000039626458 Rises=F Damp=F
 DIIS: error= 1.79D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58886130406     IErMin= 6 ErrMin= 1.79D-04
 ErrMax= 1.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 4.09D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
 Coeff-Com: -0.805D-03 0.382D-01-0.205D+00-0.320D+00 0.196D+00 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.804D-03 0.381D-01-0.204D+00-0.320D+00 0.196D+00 0.129D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.41D-02 DE=-3.96D-05 OVMax= 6.93D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.49D-05    CP:  9.60D-01  1.05D+00  1.03D+00  1.06D+00  1.63D+00
                    CP:  1.99D+00
 E= -2747.58893873775     Delta-E=       -0.000077433687 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58893873775     IErMin= 7 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.85D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.307D-02 0.542D-01-0.137D+00-0.301D+00-0.570D+00 0.265D+00
 Coeff-Com:  0.169D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.306D-02 0.542D-01-0.137D+00-0.300D+00-0.570D+00 0.265D+00
 Coeff:      0.169D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=2.43D-02 DE=-7.74D-05 OVMax= 1.22D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.47D-05    CP:  9.60D-01  1.05D+00  1.01D+00  1.25D+00  2.53D+00
                    CP:  3.00D+00  1.98D+00
 E= -2747.58904282687     Delta-E=       -0.000104089126 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58904282687     IErMin= 8 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 2.03D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com: -0.134D-02-0.880D-03 0.113D+00 0.119D+00-0.607D+00-0.111D+01
 Coeff-Com:  0.114D+01 0.135D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.133D-02-0.879D-03 0.113D+00 0.119D+00-0.607D+00-0.111D+01
 Coeff:      0.114D+01 0.135D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.51D-04 MaxDP=3.14D-02 DE=-1.04D-04 OVMax= 1.65D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  9.60D-01  1.05D+00  1.00D+00  1.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58912789488     Delta-E=       -0.000085068013 Rises=F Damp=F
 DIIS: error= 6.72D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58912789488     IErMin= 9 ErrMin= 6.72D-05
 ErrMax= 6.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-02-0.335D-01 0.145D+00 0.250D+00-0.374D-02-0.775D+00
 Coeff-Com: -0.383D+00 0.773D+00 0.103D+01
 Coeff:      0.109D-02-0.335D-01 0.145D+00 0.250D+00-0.374D-02-0.775D+00
 Coeff:     -0.383D+00 0.773D+00 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=2.12D-02 DE=-8.51D-05 OVMax= 1.13D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.34D-04    CP:  9.59D-01  1.05D+00  1.01D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2747.58915327103     Delta-E=       -0.000025376145 Rises=F Damp=F
 DIIS: error= 3.03D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58915327103     IErMin=10 ErrMin= 3.03D-05
 ErrMax= 3.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 4.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-03-0.737D-02 0.130D-01 0.336D-01 0.115D+00-0.233D-01
 Coeff-Com: -0.235D+00-0.847D-01 0.234D+00 0.954D+00
 Coeff:      0.463D-03-0.737D-02 0.130D-01 0.336D-01 0.115D+00-0.233D-01
 Coeff:     -0.235D+00-0.847D-01 0.234D+00 0.954D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.89D-05 MaxDP=5.92D-03 DE=-2.54D-05 OVMax= 2.53D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  9.59D-01  1.05D+00  1.00D+00  1.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.16D+00
 E= -2747.58915589738     Delta-E=       -0.000002626351 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58915589738     IErMin=11 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-03 0.753D-02-0.313D-01-0.611D-01 0.238D-01 0.123D+00
 Coeff-Com:  0.135D+00-0.234D+00-0.200D+00 0.106D+00 0.113D+01
 Coeff:     -0.246D-03 0.753D-02-0.313D-01-0.611D-01 0.238D-01 0.123D+00
 Coeff:      0.135D+00-0.234D+00-0.200D+00 0.106D+00 0.113D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.17D-05 MaxDP=4.71D-03 DE=-2.63D-06 OVMax= 1.37D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.26D-06    CP:  9.60D-01  1.05D+00  9.95D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.23D+00
                    CP:  1.73D+00
 E= -2747.58915703703     Delta-E=       -0.000001139653 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58915703703     IErMin=12 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 4.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.205D-02-0.492D-02-0.143D-01-0.995D-02 0.107D-01
 Coeff-Com:  0.574D-01-0.313D-01-0.458D-01-0.136D+00 0.237D+00 0.936D+00
 Coeff:     -0.105D-03 0.205D-02-0.492D-02-0.143D-01-0.995D-02 0.107D-01
 Coeff:      0.574D-01-0.313D-01-0.458D-01-0.136D+00 0.237D+00 0.936D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.38D-03 DE=-1.14D-06 OVMax= 4.81D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.76D-06    CP:  9.60D-01  1.05D+00  9.98D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.26D+00
                    CP:  1.83D+00  1.64D+00
 E= -2747.58915752115     Delta-E=       -0.000000484119 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58915752115     IErMin=13 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 2.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03-0.415D-02 0.162D-01 0.322D-01-0.108D-01-0.424D-01
 Coeff-Com: -0.969D-01 0.125D+00 0.111D+00-0.346D-01-0.797D+00-0.149D+00
 Coeff-Com:  0.185D+01
 Coeff:      0.154D-03-0.415D-02 0.162D-01 0.322D-01-0.108D-01-0.424D-01
 Coeff:     -0.969D-01 0.125D+00 0.111D+00-0.346D-01-0.797D+00-0.149D+00
 Coeff:      0.185D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.30D-03 DE=-4.84D-07 OVMax= 8.52D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.15D-06    CP:  9.60D-01  1.05D+00  1.00D+00  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.31D+00
                    CP:  2.03D+00  3.00D+00  2.60D+00
 E= -2747.58915830056     Delta-E=       -0.000000779403 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58915830056     IErMin=14 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-04-0.992D-03-0.954D-03 0.703D-02 0.927D-02 0.462D-01
 Coeff-Com: -0.819D-01 0.246D-01 0.178D-01 0.151D+00-0.538D+00-0.127D+01
 Coeff-Com:  0.991D+00 0.164D+01
 Coeff:      0.785D-04-0.992D-03-0.954D-03 0.703D-02 0.927D-02 0.462D-01
 Coeff:     -0.819D-01 0.246D-01 0.178D-01 0.151D+00-0.538D+00-0.127D+01
 Coeff:      0.991D+00 0.164D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.11D-03 DE=-7.79D-07 OVMax= 1.45D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.60D-01  1.05D+00  1.00D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00  1.36D+00
                    CP:  2.35D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2747.58915904019     Delta-E=       -0.000000739637 Rises=F Damp=F
 DIIS: error= 4.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58915904019     IErMin=15 ErrMin= 4.36D-06
 ErrMax= 4.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-04 0.156D-02-0.873D-02-0.126D-01 0.102D-01 0.501D-01
 Coeff-Com: -0.117D-02-0.520D-01-0.474D-01 0.109D+00 0.166D+00-0.501D+00
 Coeff-Com: -0.451D+00 0.714D+00 0.102D+01
 Coeff:     -0.322D-04 0.156D-02-0.873D-02-0.126D-01 0.102D-01 0.501D-01
 Coeff:     -0.117D-02-0.520D-01-0.474D-01 0.109D+00 0.166D+00-0.501D+00
 Coeff:     -0.451D+00 0.714D+00 0.102D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.06D-03 DE=-7.40D-07 OVMax= 7.21D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.28D-06    CP:  9.60D-01  1.05D+00  1.00D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.39D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2747.58915917640     Delta-E=       -0.000000136208 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58915917640     IErMin=16 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 3.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-04 0.102D-02-0.460D-02-0.817D-02 0.319D-02 0.205D-01
 Coeff-Com:  0.124D-01-0.346D-01-0.311D-01 0.386D-01 0.242D+00 0.343D-01
 Coeff-Com: -0.519D+00-0.134D-01 0.519D+00 0.740D+00
 Coeff:     -0.299D-04 0.102D-02-0.460D-02-0.817D-02 0.319D-02 0.205D-01
 Coeff:      0.124D-01-0.346D-01-0.311D-01 0.386D-01 0.242D+00 0.343D-01
 Coeff:     -0.519D+00-0.134D-01 0.519D+00 0.740D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.71D-06 MaxDP=8.62D-04 DE=-1.36D-07 OVMax= 1.96D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.60D-01  1.05D+00  1.00D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.41D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.39D+00
 E= -2747.58915918828     Delta-E=       -0.000000011879 Rises=F Damp=F
 DIIS: error= 5.81D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58915918828     IErMin=17 ErrMin= 5.81D-07
 ErrMax= 5.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 9.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-05-0.153D-03 0.861D-03 0.150D-02-0.325D-02-0.251D-02
 Coeff-Com: -0.214D-02 0.751D-02 0.154D-02-0.907D-02 0.517D-02 0.940D-01
 Coeff-Com:  0.104D-01-0.133D+00-0.136D+00 0.977D-01 0.107D+01
 Coeff:      0.266D-05-0.153D-03 0.861D-03 0.150D-02-0.325D-02-0.251D-02
 Coeff:     -0.214D-02 0.751D-02 0.154D-02-0.907D-02 0.517D-02 0.940D-01
 Coeff:      0.104D-01-0.133D+00-0.136D+00 0.977D-01 0.107D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.37D-06 MaxDP=4.53D-04 DE=-1.19D-08 OVMax= 4.72D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.09D-07    CP:  9.60D-01  1.05D+00  1.00D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.42D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.58D+00  1.52D+00
 E= -2747.58915918948     Delta-E=       -0.000000001203 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58915918948     IErMin=18 ErrMin= 1.88D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-05-0.126D-03 0.663D-03 0.127D-02-0.210D-02-0.191D-02
 Coeff-Com: -0.186D-02 0.737D-02 0.241D-02-0.102D-01-0.377D-01 0.193D-01
 Coeff-Com:  0.947D-01-0.358D-01-0.128D+00-0.959D-01 0.362D+00 0.826D+00
 Coeff:      0.221D-05-0.126D-03 0.663D-03 0.127D-02-0.210D-02-0.191D-02
 Coeff:     -0.186D-02 0.737D-02 0.241D-02-0.102D-01-0.377D-01 0.193D-01
 Coeff:      0.947D-01-0.358D-01-0.128D+00-0.959D-01 0.362D+00 0.826D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=5.52D-05 DE=-1.20D-09 OVMax= 1.11D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  9.60D-01  1.05D+00  1.00D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.42D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.60D+00  1.61D+00  1.12D+00
 E= -2747.58915918955     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58915918955     IErMin=19 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-06-0.153D-04 0.866D-04 0.160D-03-0.118D-03-0.487D-03
 Coeff-Com:  0.331D-04 0.101D-02 0.559D-03-0.204D-02-0.997D-02-0.644D-02
 Coeff-Com:  0.213D-01 0.658D-02-0.100D-01-0.300D-01-0.411D-01 0.175D+00
 Coeff-Com:  0.896D+00
 Coeff:      0.212D-06-0.153D-04 0.866D-04 0.160D-03-0.118D-03-0.487D-03
 Coeff:      0.331D-04 0.101D-02 0.559D-03-0.204D-02-0.997D-02-0.644D-02
 Coeff:      0.213D-01 0.658D-02-0.100D-01-0.300D-01-0.411D-01 0.175D+00
 Coeff:      0.896D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=2.81D-05 DE=-6.46D-11 OVMax= 1.89D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.22D-08    CP:  9.60D-01  1.05D+00  1.00D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.42D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.59D+00  1.59D+00  1.07D+00  1.37D+00
 E= -2747.58915918958     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58915918958     IErMin=20 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.396D-06 0.221D-04-0.114D-03-0.228D-03 0.449D-03 0.218D-03
 Coeff-Com:  0.414D-03-0.137D-02-0.281D-03 0.167D-02 0.570D-02-0.502D-02
 Coeff-Com: -0.148D-01 0.822D-02 0.232D-01 0.125D-01-0.800D-01-0.123D+00
 Coeff-Com:  0.181D+00 0.991D+00
 Coeff:     -0.396D-06 0.221D-04-0.114D-03-0.228D-03 0.449D-03 0.218D-03
 Coeff:      0.414D-03-0.137D-02-0.281D-03 0.167D-02 0.570D-02-0.502D-02
 Coeff:     -0.148D-01 0.822D-02 0.232D-01 0.125D-01-0.800D-01-0.123D+00
 Coeff:      0.181D+00 0.991D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.17D-08 MaxDP=7.37D-06 DE=-3.37D-11 OVMax= 2.17D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58915918988     Delta-E=       -0.000000000302 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58915918988     IErMin=20 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-12 BMatP= 1.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-05-0.345D-04-0.651D-04 0.749D-04 0.201D-03-0.391D-04
 Coeff-Com: -0.475D-03-0.200D-03 0.106D-02 0.439D-02 0.207D-02-0.972D-02
 Coeff-Com: -0.176D-02 0.584D-02 0.122D-01 0.632D-02-0.750D-01-0.318D+00
 Coeff-Com:  0.143D+00 0.123D+01
 Coeff:      0.524D-05-0.345D-04-0.651D-04 0.749D-04 0.201D-03-0.391D-04
 Coeff:     -0.475D-03-0.200D-03 0.106D-02 0.439D-02 0.207D-02-0.972D-02
 Coeff:     -0.176D-02 0.584D-02 0.122D-01 0.632D-02-0.750D-01-0.318D+00
 Coeff:      0.143D+00 0.123D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.61D-05 DE=-3.02D-10 OVMax= 2.78D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.77D-08    CP:  1.00D+00
 E= -2747.58915918982     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 8.44D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58915918988     IErMin=20 ErrMin= 8.44D-08
 ErrMax= 8.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 6.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04 0.476D-04-0.369D-03 0.165D-03-0.589D-04 0.727D-03
 Coeff-Com: -0.248D-03-0.134D-02-0.335D-02 0.367D-02 0.104D-01-0.604D-02
 Coeff-Com: -0.162D-01-0.101D-01 0.580D-01 0.100D+00-0.114D+00-0.829D+00
 Coeff-Com: -0.207D+00 0.201D+01
 Coeff:      0.153D-04 0.476D-04-0.369D-03 0.165D-03-0.589D-04 0.727D-03
 Coeff:     -0.248D-03-0.134D-02-0.335D-02 0.367D-02 0.104D-01-0.604D-02
 Coeff:     -0.162D-01-0.101D-01 0.580D-01 0.100D+00-0.114D+00-0.829D+00
 Coeff:     -0.207D+00 0.201D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=2.43D-05 DE= 5.91D-11 OVMax= 5.08D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.27D-08    CP:  1.00D+00  2.28D+00
 E= -2747.58915918987     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 5.17D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58915918988     IErMin=20 ErrMin= 5.17D-08
 ErrMax= 5.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 4.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-05 0.549D-04-0.131D-03 0.153D-03 0.418D-04 0.135D-03
 Coeff-Com: -0.608D-03-0.226D-02-0.161D-02 0.534D-02 0.129D-02-0.224D-02
 Coeff-Com: -0.774D-02-0.591D-02 0.508D-01 0.217D+00-0.114D+00-0.873D+00
 Coeff-Com:  0.710D-01 0.166D+01
 Coeff:     -0.470D-05 0.549D-04-0.131D-03 0.153D-03 0.418D-04 0.135D-03
 Coeff:     -0.608D-03-0.226D-02-0.161D-02 0.534D-02 0.129D-02-0.224D-02
 Coeff:     -0.774D-02-0.591D-02 0.508D-01 0.217D+00-0.114D+00-0.873D+00
 Coeff:      0.710D-01 0.166D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.26D-05 DE=-4.18D-11 OVMax= 4.84D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.80D-08    CP:  1.00D+00  2.61D+00  2.54D+00
 E= -2747.58915918990     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58915918990     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-13 BMatP= 1.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03-0.127D-03 0.177D-04-0.136D-03 0.217D-03 0.158D-03
 Coeff-Com: -0.373D-03-0.188D-02-0.280D-04 0.235D-02 0.287D-02-0.102D-02
 Coeff-Com: -0.176D-01-0.166D-02 0.125D+00 0.196D+00-0.322D+00-0.586D+00
 Coeff-Com:  0.702D+00 0.902D+00
 Coeff:      0.133D-03-0.127D-03 0.177D-04-0.136D-03 0.217D-03 0.158D-03
 Coeff:     -0.373D-03-0.188D-02-0.280D-04 0.235D-02 0.287D-02-0.102D-02
 Coeff:     -0.176D-01-0.166D-02 0.125D+00 0.196D+00-0.322D+00-0.586D+00
 Coeff:      0.702D+00 0.902D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.85D-08 MaxDP=5.01D-06 DE=-3.82D-11 OVMax= 1.94D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  2.80D+00  3.00D+00  1.38D+00
 E= -2747.58915918988     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 5.75D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58915918990     IErMin=20 ErrMin= 5.75D-09
 ErrMax= 5.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 5.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-07 0.127D-06-0.620D-04-0.165D-04 0.213D-03 0.851D-03
 Coeff-Com:  0.258D-03-0.208D-02 0.492D-04 0.157D-02 0.229D-02-0.452D-02
 Coeff-Com: -0.178D-01-0.311D-01 0.106D+00 0.177D+00-0.206D+00-0.312D+00
 Coeff-Com:  0.256D+00 0.103D+01
 Coeff:      0.217D-07 0.127D-06-0.620D-04-0.165D-04 0.213D-03 0.851D-03
 Coeff:      0.258D-03-0.208D-02 0.492D-04 0.157D-02 0.229D-02-0.452D-02
 Coeff:     -0.178D-01-0.311D-01 0.106D+00 0.177D+00-0.206D+00-0.312D+00
 Coeff:      0.256D+00 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=3.79D-06 DE= 2.36D-11 OVMax= 7.28D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.16D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.39D+00  1.80D+00
 E= -2747.58915918999     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 3.29D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58915918999     IErMin=20 ErrMin= 3.29D-09
 ErrMax= 3.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-14 BMatP= 1.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-05-0.131D-05-0.169D-04 0.442D-04 0.222D-03 0.454D-04
 Coeff-Com: -0.602D-03 0.309D-04 0.640D-03 0.870D-03-0.883D-03-0.693D-02
 Coeff-Com: -0.134D-01 0.207D-01 0.700D-01-0.194D-01-0.128D+00-0.482D-01
 Coeff-Com:  0.170D+00 0.954D+00
 Coeff:     -0.484D-05-0.131D-05-0.169D-04 0.442D-04 0.222D-03 0.454D-04
 Coeff:     -0.602D-03 0.309D-04 0.640D-03 0.870D-03-0.883D-03-0.693D-02
 Coeff:     -0.134D-01 0.207D-01 0.700D-01-0.194D-01-0.128D+00-0.482D-01
 Coeff:      0.170D+00 0.954D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.91D-06 DE=-1.14D-10 OVMax= 1.85D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.41D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.36D+00  1.59D+00
                    CP:  9.22D-01
 E= -2747.58915918995     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 1.61D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58915918999     IErMin=20 ErrMin= 1.61D-09
 ErrMax= 1.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 2.76D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04-0.110D-04-0.601D-04-0.813D-04 0.133D-03 0.249D-03
 Coeff-Com: -0.218D-03-0.290D-03-0.845D-04 0.196D-02 0.176D-02-0.270D-02
 Coeff-Com: -0.261D-01-0.941D-02 0.590D-01 0.282D-01-0.998D-01-0.232D+00
 Coeff-Com:  0.258D+00 0.102D+01
 Coeff:      0.166D-04-0.110D-04-0.601D-04-0.813D-04 0.133D-03 0.249D-03
 Coeff:     -0.218D-03-0.290D-03-0.845D-04 0.196D-02 0.176D-02-0.270D-02
 Coeff:     -0.261D-01-0.941D-02 0.590D-01 0.282D-01-0.998D-01-0.232D+00
 Coeff:      0.258D+00 0.102D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.12D-09 MaxDP=1.12D-06 DE= 4.27D-11 OVMax= 1.07D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.35D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.35D+00  1.35D+00
                    CP:  8.28D-01  1.41D+00
 E= -2747.58915918991     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 1.37D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58915918999     IErMin=20 ErrMin= 1.37D-09
 ErrMax= 1.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-15 BMatP= 1.09D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.24D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.54D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.81D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.82D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.97D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.177D-04-0.639D-04-0.991D-04 0.114D-03 0.134D-02 0.175D-02
 Coeff-Com: -0.538D-02-0.107D-01 0.898D-02 0.145D-01 0.755D-02-0.214D-01
 Coeff-Com: -0.194D+00 0.332D-01 0.116D+01
 Coeff:      0.177D-04-0.639D-04-0.991D-04 0.114D-03 0.134D-02 0.175D-02
 Coeff:     -0.538D-02-0.107D-01 0.898D-02 0.145D-01 0.755D-02-0.214D-01
 Coeff:     -0.194D+00 0.332D-01 0.116D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.32D-09 MaxDP=3.95D-07 DE= 4.09D-11 OVMax= 6.26D-08

 Error on total polarization charges =  0.01478
 SCF Done:  E(UBHandHLYP) =  -2747.58915919     A.U. after   28 cycles
            NFock= 28  Conv=0.23D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739178544356D+03 PE=-9.640757063141D+03 EE= 2.587234849545D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:01:27 2021, MaxMem=  4294967296 cpu:      3919.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19376346D+03


 **** Warning!!: The largest beta MO coefficient is  0.19359986D+03

 Leave Link  801 at Thu Jul  1 12:01:27 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:01:28 2021, MaxMem=  4294967296 cpu:        12.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:01:28 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:05:49 2021, MaxMem=  4294967296 cpu:      4117.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.85D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 6.69D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.66D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-03 6.15D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-05 7.85D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-07 4.21D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-09 3.33D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.28D-11 2.56D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.76D-13 2.40D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-15 4.25D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.36D-15 2.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.15 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:23:07 2021, MaxMem=  4294967296 cpu:     16569.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Thu Jul  1 12:23:17 2021, MaxMem=  4294967296 cpu:       158.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:23:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:26:44 2021, MaxMem=  4294967296 cpu:      3299.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.38147159D-01-4.48612006D+00 3.15680876D+00
 Polarizability= 1.83061068D+02-2.09974599D-01 1.47712424D+02
                -2.35971134D-01 2.78675312D+00 1.37672310D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000340663    0.000515405   -0.000186860
      2        6           0.000547453   -0.000680510    0.000784249
      3        6           0.000012008    0.000238279   -0.000094956
      4        1           0.000141059    0.000099125   -0.000099942
      5        1          -0.000182225    0.000059748   -0.000331179
      6        1           0.000139678    0.000334031   -0.000025413
      7        7          -0.000353936    0.000609688    0.000060611
      8        1           0.000172752   -0.000313411   -0.000101987
      9        1           0.001254358   -0.000649409    0.000723894
     10        1          -0.000600084    0.000239216   -0.000015796
     11        8           0.000022366   -0.000102369    0.000096435
     12        1          -0.000179728   -0.000024943   -0.000022707
     13        8          -0.000208600   -0.000491297   -0.001261277
     14       29           0.000643592   -0.000743370    0.001505887
     15       17           0.000315348   -0.000290068   -0.000091591
     16        6           0.000644027   -0.000036050    0.000058498
     17        6           0.000283965   -0.000066295   -0.000694251
     18        6           0.000025689   -0.000131884   -0.000263213
     19        1          -0.000727152   -0.000205042   -0.000145694
     20        1          -0.000036855   -0.000130304   -0.000042613
     21        1           0.000004404   -0.000109616   -0.000032853
     22        7          -0.000621759    0.000734722   -0.000202530
     23        1          -0.000143348    0.000209853   -0.000060471
     24        1           0.000757010    0.001102051   -0.000532354
     25        1          -0.000354803   -0.000918243    0.000049771
     26        8           0.000320061   -0.000027165    0.000284947
     27        1           0.000002696   -0.000059862   -0.000021705
     28        8          -0.001537312    0.000837722    0.000663100
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001537312 RMS     0.000494982
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 12:26:45 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001497275 RMS     0.000415516
 Search for a local minimum.
 Step number   5 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41552D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.38D-04 DEPred=-5.18D-04 R=-8.45D-01
 Trust test=-8.45D-01 RLast= 9.95D-01 DXMaxT set to 2.52D-01
 ITU= -1  1  0  0  0
     Eigenvalues ---   -0.00864  -0.00079   0.00142   0.00160   0.00211
     Eigenvalues ---    0.00247   0.00288   0.00308   0.00777   0.00954
     Eigenvalues ---    0.01230   0.01258   0.01607   0.01726   0.02026
     Eigenvalues ---    0.02635   0.02756   0.02945   0.03526   0.03676
     Eigenvalues ---    0.03894   0.04097   0.04261   0.04653   0.04704
     Eigenvalues ---    0.04735   0.04798   0.04827   0.04892   0.04963
     Eigenvalues ---    0.05198   0.05394   0.05556   0.05749   0.06281
     Eigenvalues ---    0.07798   0.08086   0.09136   0.09548   0.12452
     Eigenvalues ---    0.12901   0.13180   0.13301   0.13434   0.15899
     Eigenvalues ---    0.15996   0.16214   0.16414   0.17534   0.17831
     Eigenvalues ---    0.21067   0.21188   0.23957   0.25006   0.29228
     Eigenvalues ---    0.30054   0.31042   0.31547   0.33417   0.33926
     Eigenvalues ---    0.35808   0.35844   0.35917   0.36111   0.36287
     Eigenvalues ---    0.36564   0.36888   0.37233   0.46844   0.47616
     Eigenvalues ---    0.47927   0.47973   0.50947   0.51430   0.55218
     Eigenvalues ---    0.55922   0.80805   0.82289
 Eigenvalue     1 is  -8.64D-03 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D5
   1                    0.29582   0.29389   0.24634   0.24441   0.22780
                          D2        D25       D28       A27       D22
   1                    0.22587  -0.21198  -0.18981  -0.18194  -0.17153
 Eigenvalue     2 is  -7.89D-04 should be greater than     0.000000 Eigenvector:
                          D84       D85       D87       D88       D83
   1                    0.24860   0.24810   0.24445   0.24396   0.22966
                          D86       D81       D82       D80       D52
   1                    0.22552   0.22162   0.22113   0.20269  -0.20226
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-8.64303292D-03 EMin=-8.64167692D-03
 I=     1 Eig=   -8.64D-03 Dot1= -6.44D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -7.89D-04 Dot1= -9.44D-05
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  1.59D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.42D-06.
 Quintic linear search produced a step of -0.70996.
 Iteration  1 RMS(Cart)=  0.18959136 RMS(Int)=  0.01384663
 Iteration  2 RMS(Cart)=  0.02749752 RMS(Int)=  0.00172053
 Iteration  3 RMS(Cart)=  0.00058404 RMS(Int)=  0.00164214
 Iteration  4 RMS(Cart)=  0.00000570 RMS(Int)=  0.00164214
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00164214
 ITry= 1 IFail=0 DXMaxC= 9.12D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86387   0.00015   0.00295   0.00014   0.00728   2.87115
    R2        2.45771  -0.00012   0.00166  -0.00178  -0.00011   2.45760
    R3        2.30644   0.00003  -0.00106   0.00027   0.00133   2.30777
    R4        2.87553   0.00051   0.00126  -0.00536  -0.00410   2.87143
    R5        2.77587   0.00034   0.00305   0.00015   0.00539   2.78126
    R6        2.05744   0.00018  -0.00052   0.00048  -0.00004   2.05740
    R7        2.04896  -0.00004   0.00023   0.00014   0.00038   2.04934
    R8        2.05123   0.00028  -0.00024  -0.00074  -0.00098   2.05025
    R9        2.05218  -0.00004  -0.00026   0.00453   0.00427   2.05645
   R10        1.91445  -0.00090  -0.00181   0.00061  -0.00120   1.91326
   R11        1.90800   0.00008   0.00000   0.00023   0.00023   1.90823
   R12        3.88291   0.00092  -0.02231  -0.00485  -0.03060   3.85231
   R13        1.81400  -0.00017  -0.00067  -0.00038  -0.00105   1.81295
   R14        3.78471   0.00054   0.03413  -0.00171   0.02985   3.81456
   R15        4.60960   0.00018  -0.01789   0.01857   0.00067   4.61028
   R16        3.83364   0.00079   0.02247   0.01212   0.03659   3.87022
   R17        3.83047  -0.00014  -0.01212  -0.01456  -0.02468   3.80578
   R18        2.85649  -0.00087  -0.00336  -0.00160  -0.00796   2.84854
   R19        2.45602  -0.00039  -0.00132  -0.00078  -0.00210   2.45392
   R20        2.31051  -0.00150   0.00000   0.00034  -0.00085   2.30966
   R21        2.87835   0.00002  -0.00152  -0.00108  -0.00260   2.87575
   R22        2.78663   0.00113  -0.00177  -0.00170  -0.00493   2.78169
   R23        2.05491  -0.00011   0.00188  -0.00001   0.00186   2.05678
   R24        2.05461  -0.00042  -0.00144  -0.00054  -0.00198   2.05262
   R25        2.04939  -0.00007   0.00012  -0.00041  -0.00029   2.04910
   R26        2.04668   0.00004   0.00038   0.00016   0.00054   2.04721
   R27        1.90841   0.00114   0.00275   0.00045   0.00319   1.91161
   R28        1.90753   0.00036  -0.00001  -0.00081  -0.00083   1.90670
   R29        1.82134   0.00005   0.00014   0.00013   0.00028   1.82162
    A1        2.10477  -0.00010  -0.00442   0.00037  -0.00412   2.10065
    A2        2.10768   0.00027   0.00336  -0.00382  -0.00024   2.10744
    A3        2.07005  -0.00017   0.00091   0.00340   0.00417   2.07422
    A4        2.00667   0.00010   0.00036   0.00419   0.00473   2.01140
    A5        1.86532  -0.00012   0.00033  -0.00645  -0.00526   1.86005
    A6        1.82377  -0.00014   0.00148  -0.00398  -0.00329   1.82048
    A7        1.98599  -0.00050  -0.00592   0.02875   0.02185   2.00784
    A8        1.90616   0.00035   0.00104  -0.02077  -0.01941   1.88675
    A9        1.86410   0.00036   0.00356  -0.00489  -0.00106   1.86303
   A10        1.89781   0.00026   0.00134   0.00522   0.00643   1.90425
   A11        1.95104  -0.00052   0.00003   0.01711   0.01713   1.96816
   A12        1.94977   0.00056   0.00279  -0.02685  -0.02405   1.92573
   A13        1.89721   0.00005   0.00047  -0.00235  -0.00202   1.89519
   A14        1.86280  -0.00026  -0.00369  -0.00729  -0.01108   1.85172
   A15        1.90244  -0.00009  -0.00116   0.01345   0.01241   1.91485
   A16        1.93013  -0.00086  -0.00433   0.00697   0.00500   1.93513
   A17        1.90917   0.00058   0.00193   0.00314   0.00563   1.91480
   A18        1.90554  -0.00001   0.01360  -0.02597  -0.01915   1.88639
   A19        1.85810  -0.00015  -0.00351   0.00298  -0.00109   1.85701
   A20        1.89007   0.00071   0.01517   0.03688   0.05354   1.94360
   A21        1.97054  -0.00030  -0.02346  -0.02236  -0.04336   1.92718
   A22        1.98929  -0.00011  -0.00207  -0.00867  -0.01073   1.97855
   A23        2.00841  -0.00001  -0.00598  -0.01074  -0.02495   1.98346
   A24        1.40097  -0.00010   0.00270   0.00632   0.01638   1.41734
   A25        1.78529  -0.00031  -0.03820  -0.06855  -0.10611   1.67918
   A26        1.73849   0.00021  -0.00757   0.01260   0.00905   1.74755
   A27        2.70327   0.00025   0.05817   0.09539   0.15264   2.85591
   A28        1.70493   0.00003   0.02554   0.02730   0.05317   1.75810
   A29        2.90496  -0.00099  -0.11690  -0.03793  -0.15469   2.75027
   A30        1.61243   0.00006  -0.01137  -0.00746  -0.01128   1.60115
   A31        1.66830   0.00092   0.09187   0.00931   0.10075   1.76904
   A32        1.78865   0.00005  -0.02274  -0.02835  -0.04992   1.73873
   A33        1.43157  -0.00053  -0.01089  -0.00444  -0.02053   1.41105
   A34        2.00108  -0.00006   0.00604   0.00367   0.01064   2.01172
   A35        2.14290   0.00029  -0.00668  -0.00364  -0.01216   2.13074
   A36        2.13887  -0.00023   0.00040  -0.00004   0.00129   2.14016
   A37        1.96836  -0.00070   0.01099   0.00283   0.01462   1.98299
   A38        1.88527  -0.00027  -0.00689  -0.00275  -0.01161   1.87366
   A39        1.83558   0.00036  -0.00714  -0.00146  -0.00827   1.82731
   A40        1.96248   0.00146   0.01385   0.00501   0.01967   1.98215
   A41        1.91336  -0.00055  -0.00473   0.00179  -0.00338   1.90998
   A42        1.89317  -0.00036  -0.00845  -0.00626  -0.01440   1.87877
   A43        1.93108   0.00077   0.00684  -0.00086   0.00598   1.93706
   A44        1.90540  -0.00013  -0.00040   0.00137   0.00098   1.90637
   A45        1.93395  -0.00035  -0.00358  -0.00037  -0.00395   1.93000
   A46        1.89820  -0.00005  -0.00015  -0.00123  -0.00138   1.89682
   A47        1.89886  -0.00031  -0.00182   0.00058  -0.00125   1.89761
   A48        1.89568   0.00007  -0.00099   0.00051  -0.00047   1.89521
   A49        1.95269  -0.00025  -0.00844  -0.00486  -0.01083   1.94187
   A50        1.94008  -0.00036  -0.02405  -0.00610  -0.03082   1.90926
   A51        1.88246   0.00011   0.02980   0.01357   0.04261   1.92508
   A52        1.91184   0.00056   0.00738   0.00376   0.01013   1.92197
   A53        1.92482  -0.00034  -0.00720  -0.00763  -0.01540   1.90942
   A54        1.84899   0.00030   0.00322   0.00159   0.00530   1.85429
   A55        1.93642   0.00001   0.00052   0.00064   0.00116   1.93758
   A56        1.98663   0.00070   0.00941   0.00596   0.01896   2.00559
    D1        0.66220   0.00050   0.00004  -0.15596  -0.15629   0.50591
    D2        2.88436  -0.00018  -0.00725  -0.12001  -0.12795   2.75641
    D3       -1.42689   0.00011  -0.00246  -0.12988  -0.13270  -1.55959
    D4       -2.51977   0.00040  -0.00390  -0.15727  -0.16144  -2.68121
    D5       -0.29761  -0.00028  -0.01119  -0.12131  -0.13310  -0.43071
    D6        1.67433   0.00001  -0.00640  -0.13119  -0.13786   1.53648
    D7       -0.04886  -0.00005  -0.01360  -0.08625  -0.09981  -0.14867
    D8        3.13224   0.00004  -0.00981  -0.08480  -0.09465   3.03759
    D9       -0.06698   0.00035   0.03937   0.08211   0.11992   0.05294
   D10        3.03503   0.00025   0.03537   0.08076   0.11466  -3.13350
   D11        3.11025  -0.00031  -0.01515   0.01149  -0.00314   3.10712
   D12        1.01562  -0.00021  -0.01664   0.00033  -0.01587   0.99975
   D13       -1.12157  -0.00013  -0.01719  -0.01004  -0.02667  -1.14824
   D14        0.95078   0.00020  -0.01089  -0.00765  -0.01896   0.93182
   D15       -1.14386   0.00029  -0.01238  -0.01881  -0.03169  -1.17555
   D16        3.00213   0.00038  -0.01293  -0.02918  -0.04249   2.95964
   D17       -1.13008  -0.00018  -0.01230  -0.00548  -0.01785  -1.14793
   D18        3.05846  -0.00008  -0.01379  -0.01664  -0.03058   3.02788
   D19        0.92127   0.00000  -0.01435  -0.02701  -0.04138   0.87989
   D20       -1.59048  -0.00033  -0.04019   0.05871   0.01844  -1.57203
   D21        2.65168   0.00001  -0.03455   0.04912   0.01340   2.66508
   D22        0.48743   0.00001  -0.01546   0.09206   0.07536   0.56279
   D23        0.64383  -0.00065  -0.04374   0.08006   0.03670   0.68053
   D24       -1.39720  -0.00031  -0.03809   0.07046   0.03166  -1.36555
   D25        2.72173  -0.00031  -0.01900   0.11341   0.09361   2.81535
   D26        2.74847  -0.00027  -0.04362   0.06826   0.02495   2.77342
   D27        0.70744   0.00007  -0.03797   0.05866   0.01991   0.72734
   D28       -1.45681   0.00007  -0.01888   0.10161   0.08186  -1.37495
   D29       -0.43040   0.00009   0.02731  -0.04869  -0.02131  -0.45171
   D30        1.24209   0.00015   0.05967  -0.00889   0.05058   1.29267
   D31        2.95125   0.00110   0.14552  -0.00991   0.13473   3.08598
   D32       -1.73161   0.00036   0.10932   0.02870   0.13993  -1.59167
   D33        1.67223  -0.00054   0.03981  -0.03348   0.00567   1.67791
   D34       -2.93846  -0.00048   0.07217   0.00633   0.07756  -2.86090
   D35       -1.22930   0.00047   0.15803   0.00531   0.16172  -1.06759
   D36        0.37103  -0.00027   0.12183   0.04392   0.16692   0.53794
   D37       -2.55803  -0.00044   0.03114  -0.01910   0.01178  -2.54624
   D38       -0.88554  -0.00038   0.06349   0.02070   0.08368  -0.80186
   D39        0.82362   0.00057   0.14935   0.01968   0.16783   0.99145
   D40        2.42395  -0.00018   0.11315   0.05829   0.17303   2.59698
   D41        0.28478  -0.00025  -0.03787  -0.01509  -0.05172   0.23306
   D42       -1.48205   0.00008   0.00458   0.05820   0.06212  -1.41993
   D43        1.86686   0.00036  -0.03805   0.06960   0.02875   1.89561
   D44        3.00452   0.00001   0.02779   0.08597   0.11106   3.11559
   D45        2.88690   0.00050   0.12395   0.13408   0.25613  -3.14016
   D46        0.74337   0.00021   0.13714   0.13715   0.27228   1.01565
   D47       -1.27643  -0.00002   0.12961   0.13062   0.25858  -1.01786
   D48        1.34533   0.00009   0.14243   0.05674   0.20110   1.54643
   D49       -0.79821  -0.00020   0.15562   0.05981   0.21725  -0.58095
   D50       -2.81801  -0.00043   0.14808   0.05328   0.20355  -2.61446
   D51       -1.58985   0.00039   0.10165   0.06750   0.16900  -1.42085
   D52        2.54981   0.00010   0.11484   0.07057   0.18515   2.73496
   D53        0.53001  -0.00013   0.10730   0.06405   0.17144   0.70145
   D54        0.18801   0.00029   0.06580   0.03736   0.10272   0.29073
   D55       -1.95553   0.00001   0.07899   0.04042   0.11887  -1.83665
   D56        2.30786  -0.00022   0.07146   0.03390   0.10517   2.41303
   D57       -1.78560   0.00002   0.00783  -0.05699  -0.05200  -1.83760
   D58       -3.04153   0.00029   0.08033   0.00629   0.08792  -2.95361
   D59        1.52401   0.00024   0.05816  -0.01791   0.03942   1.56344
   D60       -0.11649  -0.00059  -0.03702  -0.03011  -0.06679  -0.18329
   D61       -0.85030   0.00084   0.06960   0.02169   0.09132  -0.75898
   D62       -3.03001  -0.00035   0.04916   0.01533   0.06442  -2.96559
   D63        1.23413   0.00001   0.06525   0.02449   0.08990   1.32403
   D64        2.31825   0.00087   0.07739   0.02202   0.09953   2.41778
   D65        0.13854  -0.00031   0.05695   0.01566   0.07263   0.21116
   D66       -1.88051   0.00005   0.07303   0.02481   0.09811  -1.78240
   D67       -3.10315   0.00003   0.01034   0.00475   0.01518  -3.08797
   D68        0.01156   0.00000   0.00240   0.00437   0.00669   0.01825
   D69        0.01658   0.00065  -0.00156   0.01623   0.01461   0.03119
   D70       -3.09595   0.00068   0.00673   0.01652   0.02331  -3.07264
   D71       -1.10452   0.00003   0.01534  -0.00461   0.01137  -1.09315
   D72        3.09026  -0.00030   0.01154  -0.00343   0.00876   3.09902
   D73        1.00320  -0.00008   0.01520  -0.00470   0.01115   1.01435
   D74        1.03245   0.00025   0.02557  -0.00229   0.02264   1.05510
   D75       -1.05595  -0.00008   0.02178  -0.00111   0.02003  -1.03592
   D76        3.14018   0.00014   0.02544  -0.00238   0.02242  -3.12059
   D77        3.13986   0.00037   0.02066  -0.00568   0.01497  -3.12836
   D78        1.05146   0.00004   0.01687  -0.00451   0.01235   1.06381
   D79       -1.03560   0.00025   0.02053  -0.00578   0.01474  -1.02086
   D80       -0.21742  -0.00013  -0.07944  -0.03776  -0.11711  -0.33452
   D81        1.94207  -0.00036  -0.11061  -0.04626  -0.15662   1.78546
   D82       -2.31266   0.00014  -0.10658  -0.04654  -0.15326  -2.46592
   D83       -2.40063  -0.00003  -0.09816  -0.04282  -0.14100  -2.54163
   D84       -0.24114  -0.00026  -0.12933  -0.05132  -0.18052  -0.42165
   D85        1.78731   0.00023  -0.12531  -0.05160  -0.17716   1.61015
   D86        1.76358  -0.00002  -0.09519  -0.04399  -0.13931   1.62427
   D87       -2.36011  -0.00025  -0.12636  -0.05248  -0.17883  -2.53894
   D88       -0.33166   0.00024  -0.12234  -0.05276  -0.17547  -0.50713
         Item               Value     Threshold  Converged?
 Maximum Force            0.001497     0.000450     NO 
 RMS     Force            0.000416     0.000300     NO 
 Maximum Displacement     0.912107     0.001800     NO 
 RMS     Displacement     0.203127     0.001200     NO 
 Predicted change in Energy=-2.455823D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 12:26:48 2021, MaxMem=  4294967296 cpu:        46.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.721801   -0.247422   -1.043536
      2          6           0        2.878076    0.251089    0.383165
      3          6           0        4.128595    1.072176    0.649407
      4          1           0        4.122197    1.404021    1.681830
      5          1           0        4.203796    1.943040    0.006718
      6          1           0        5.017567    0.454757    0.536461
      7          7           0        1.611738    0.911819    0.738079
      8          1           0        2.936172   -0.657184    0.980661
      9          1           0        1.639739    1.895945    0.501926
     10          1           0        1.469885    0.862174    1.736625
     11          8           0        3.770248   -0.482304   -1.776275
     12          1           0        4.589753   -0.188749   -1.373002
     13          8           0        1.615687   -0.479432   -1.506206
     14         29           0        0.102348   -0.044568   -0.243132
     15         17           0        0.096102   -2.038896    1.162045
     16          6           0       -2.425863   -0.291718   -1.325011
     17          6           0       -2.771281    0.464388   -0.067559
     18          6           0       -3.826809    1.540975   -0.274037
     19          1           0       -3.474406    2.304484   -0.961569
     20          1           0       -4.051396    2.008190    0.678359
     21          1           0       -4.738105    1.109765   -0.670546
     22          7           0       -1.511772    0.975626    0.497315
     23          1           0       -3.154896   -0.292987    0.613496
     24          1           0       -1.411236    1.960350    0.288741
     25          1           0       -1.541176    0.901754    1.503162
     26          8           0       -3.439088   -0.636479   -2.060384
     27          1           0       -3.153612   -1.155691   -2.820739
     28          8           0       -1.274783   -0.589922   -1.607693
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519346   0.000000
     3  C    2.566411   1.519496   0.000000
     4  H    3.480803   2.136263   1.084463   0.000000
     5  H    2.845605   2.182188   1.084946   1.761590   0.000000
     6  H    2.874019   2.154624   1.088225   1.736278   1.777030
     7  N    2.397963   1.471780   2.523518   2.726780   2.883933
     8  H    2.076351   1.088731   2.126567   2.479286   3.052310
     9  H    2.855404   2.062313   2.625786   2.792268   2.611865
    10  H    3.244655   2.046528   2.880084   2.707648   3.411029
    11  O    1.300507   2.448881   2.903232   3.954817   3.041270
    12  H    1.897692   2.491469   2.427496   3.476712   2.568485
    13  O    1.221221   2.386842   3.656346   4.471416   3.854299
    14  Cu   2.746512   2.860826   4.272517   4.686477   4.564525
    15  Cl   3.868884   3.686470   5.118844   5.322902   5.836415
    16  C    5.155544   5.598596   6.979932   7.402277   7.121800
    17  C    5.624335   5.671321   6.963600   7.173793   7.130472
    18  C    6.831894   6.859388   8.022529   8.187238   8.045564
    19  H    6.701635   6.810195   7.868891   8.093625   7.747452
    20  H    7.343630   7.154867   8.233420   8.257093   8.282726
    21  H    7.591527   7.736527   8.964489   9.171980   9.006145
    22  N    4.668319   4.450701   5.643243   5.773058   5.817585
    23  H    6.106013   6.061833   7.410412   7.548328   7.714814
    24  H    4.871469   4.618299   5.622158   5.733156   5.622137
    25  H    5.096984   4.605165   5.736222   5.688408   6.027299
    26  O    6.256349   6.831199   8.217804   8.679910   8.327096
    27  H    6.205150   6.973184   8.368742   8.930994   8.469245
    28  O    4.050712   4.681566   6.087164   6.627531   6.247964
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442270   0.000000
     8  H    2.401236   2.067544   0.000000
     9  H    3.672593   1.012451   2.903169   0.000000
    10  H    3.767284   1.009793   2.242749   1.619264   0.000000
    11  O    2.789737   3.595096   2.885647   3.922415   4.409054
    12  H    2.059896   3.812674   2.914359   4.069876   4.528553
    13  O    4.076517   2.640532   2.821309   3.110561   3.512423
    14  Cu   5.001646   2.038556   3.146986   2.585396   2.571337
    15  Cl   5.552520   3.344192   3.163546   4.278030   3.260924
    16  C    7.708888   4.691169   5.848171   4.965147   5.087429
    17  C    7.812239   4.478851   5.910304   4.672340   4.626100
    18  C    8.947612   5.567586   7.221085   5.532745   5.706005
    19  H    8.819251   5.540504   7.323881   5.335091   5.814337
    20  H    9.202140   5.768595   7.484764   5.694975   5.737406
    21  H    9.851855   6.507221   8.046311   6.532202   6.662951
    22  N    6.550198   3.133425   4.762760   3.283143   3.230950
    23  H    8.206961   4.918118   6.112983   5.271849   4.897389
    24  H    6.607396   3.231052   5.121541   3.059092   3.406349
    25  H    6.644654   3.244430   4.769689   3.479815   3.020358
    26  O    8.913440   5.978250   7.063450   6.226804   6.384454
    27  H    8.979560   6.296694   7.196153   6.582461   6.798387
    28  O    6.729222   4.011220   4.943303   4.373153   4.563579
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959370   0.000000
    13  O    2.171424   2.991206   0.000000
    14  Cu   3.999453   4.629708   2.018577   0.000000
    15  Cl   4.955407   5.481095   3.443927   2.439653   0.000000
    16  C    6.215445   7.016536   4.049962   2.761050   3.949479
    17  C    6.826971   7.504371   4.712322   2.923629   4.000030
    18  C    8.004102   8.662458   5.934732   4.237119   5.501548
    19  H    7.804802   8.450807   5.827165   4.339051   6.010258
    20  H    8.567724   9.148993   6.563262   4.724040   5.815031
    21  H    8.726362   9.443968   6.602617   4.994513   6.053265
    22  N    5.932495   6.487099   3.989021   2.048034   3.480584
    23  H    7.328333   7.996038   5.223635   3.377154   3.730696
    24  H    6.089222   6.587252   4.282129   2.567785   4.362189
    25  H    6.393868   6.859286   4.574905   2.578031   3.382966
    26  O    7.216580   8.070641   5.087487   4.024244   4.984816
    27  H    7.034501   7.936663   4.993149   4.298829   5.215675
    28  O    5.048994   5.882925   2.894361   2.013934   3.413254
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507380   0.000000
    18  C    2.534948   1.521779   0.000000
    19  H    2.823437   2.163236   1.086202   0.000000
    20  H    3.456215   2.139723   1.084337   1.763539   0.000000
    21  H    2.781896   2.156039   1.083339   1.763231   1.760193
    22  N    2.400541   1.472009   2.504796   2.783189   2.747482
    23  H    2.071063   1.088400   2.145366   3.054468   2.470492
    24  H    2.950504   2.052943   2.515470   2.436878   2.669182
    25  H    3.194622   2.042453   2.964989   3.432190   2.864560
    26  O    1.298560   2.372599   2.843003   3.139730   3.856152
    27  H    1.874372   3.217271   3.769734   3.941095   4.802066
    28  O    1.222219   2.392297   3.582205   3.692343   4.436868
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433821   0.000000
    23  H    2.474476   2.079119   0.000000
    24  H    3.565359   1.011579   2.867637   0.000000
    25  H    3.871516   1.008985   2.196134   1.616270   0.000000
    26  O    2.582337   3.585423   2.710791   4.046492   4.320543
    27  H    3.502319   4.271725   3.540937   4.734390   5.052638
    28  O    3.970111   2.634040   2.925180   3.181033   3.460272
                   26         27         28
    26  O    0.000000
    27  H    0.963959   0.000000
    28  O    2.211631   2.306853   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.15D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.524710    0.893381    0.421370
      2          6           0        2.798137   -0.565944    0.098847
      3          6           0        4.050595   -1.146333    0.733959
      4          1           0        4.130064   -2.194762    0.468364
      5          1           0        4.050209   -1.062695    1.815676
      6          1           0        4.938188   -0.664359    0.328848
      7          7           0        1.555593   -1.299776    0.388177
      8          1           0        2.927961   -0.582837   -0.981983
      9          1           0        1.542360   -1.622620    1.347684
     10          1           0        1.504873   -2.125325   -0.191113
     11          8           0        3.507783    1.705156    0.678093
     12          1           0        4.354026    1.261907    0.766373
     13          8           0        1.386498    1.335318    0.398001
     14         29           0       -0.016001   -0.060808   -0.000101
     15         17           0        0.144176   -0.185307   -2.431304
     16          6           0       -2.625500    0.819124    0.198981
     17          6           0       -2.872036   -0.667198    0.151424
     18          6           0       -3.963423   -1.134913    1.103227
     19          1           0       -3.689626   -0.938210    2.135786
     20          1           0       -4.111137   -2.202092    0.980364
     21          1           0       -4.897674   -0.630061    0.888931
     22          7           0       -1.577573   -1.334065    0.366980
     23          1           0       -3.177619   -0.863735   -0.874542
     24          1           0       -1.516117   -1.675777    1.317111
     25          1           0       -1.515174   -2.145550   -0.229382
     26          8           0       -3.693381    1.557296    0.230440
     27          1           0       -3.466765    2.494051    0.211689
     28          8           0       -1.498595    1.291468    0.170761
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9257799      0.2939048      0.2889701
 Leave Link  202 at Thu Jul  1 12:26:48 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.9398979939 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2203
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.77D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.26%
 GePol: Cavity surface area                          =    296.016 Ang**2
 GePol: Cavity volume                                =    305.269 Ang**3
 Leave Link  301 at Thu Jul  1 12:26:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.32D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.11D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 12:26:50 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 12:26:50 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.981693    0.190458    0.000916   -0.001931 Ang=  21.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.983001    0.183568    0.002887   -0.001863 Ang=  21.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.90D-01
 Max alpha theta=  3.423 degrees.
 Max  beta theta=  7.836 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Thu Jul  1 12:26:53 2021, MaxMem=  4294967296 cpu:        37.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14559627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.00D-15 for    727.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.45D-15 for   1889   1859.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.22D-15 for   2177.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.50D-11 for   1950   1939.
 E= -2747.55172779827    
 DIIS: error= 4.86D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55172779827     IErMin= 1 ErrMin= 4.86D-03
 ErrMax= 4.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.86D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   106.320 Goal=   None    Shift=    0.000
 Gap=   125.578 Goal=   None    Shift=    0.000
 GapD=  106.320 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.14D-03 MaxDP=6.81D-01              OVMax= 3.55D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.48D-03    CP:  1.04D+00
 E= -2747.58751574635     Delta-E=       -0.035787948079 Rises=F Damp=F
 DIIS: error= 9.09D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58751574635     IErMin= 2 ErrMin= 9.09D-04
 ErrMax= 9.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 1.17D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03
 Coeff-Com: -0.952D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.944D-01 0.109D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.01D-04 MaxDP=4.98D-02 DE=-3.58D-02 OVMax= 1.11D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.74D-04    CP:  1.04D+00  1.11D+00
 E= -2747.58883033685     Delta-E=       -0.001314590499 Rises=F Damp=F
 DIIS: error= 5.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58883033685     IErMin= 3 ErrMin= 5.04D-04
 ErrMax= 5.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.89D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03
 Coeff-Com: -0.523D-01 0.450D+00 0.602D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.520D-01 0.448D+00 0.604D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.87D-04 MaxDP=3.17D-02 DE=-1.31D-03 OVMax= 4.69D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.43D-04    CP:  1.04D+00  1.14D+00  9.10D-01
 E= -2747.58903682376     Delta-E=       -0.000206486909 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58903682376     IErMin= 4 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 1.16D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com: -0.822D-04-0.681D-01 0.274D+00 0.795D+00
 Coeff-En:   0.000D+00 0.000D+00 0.801D-02 0.992D+00
 Coeff:     -0.821D-04-0.679D-01 0.273D+00 0.795D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.34D-02 DE=-2.06D-04 OVMax= 2.03D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.92D-05    CP:  1.04D+00  1.13D+00  1.02D+00  8.23D-01
 E= -2747.58908798498     Delta-E=       -0.000051161222 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58908798498     IErMin= 5 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.06D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com:  0.215D-02-0.467D-01 0.851D-01 0.316D+00 0.644D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.215D-02-0.467D-01 0.850D-01 0.315D+00 0.644D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.64D-05 MaxDP=6.43D-03 DE=-5.12D-05 OVMax= 9.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.26D-05    CP:  1.04D+00  1.13D+00  1.04D+00  9.21D-01  9.08D-01
 E= -2747.58909470751     Delta-E=       -0.000006722534 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58909470751     IErMin= 6 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-06 BMatP= 1.33D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.717D-03-0.140D-02-0.289D-01-0.643D-01 0.221D+00 0.873D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.716D-03-0.140D-02-0.288D-01-0.642D-01 0.221D+00 0.873D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.94D-05 MaxDP=5.03D-03 DE=-6.72D-06 OVMax= 1.41D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.10D-05    CP:  1.04D+00  1.13D+00  1.04D+00  9.17D-01  1.22D+00
                    CP:  1.18D+00
 E= -2747.58910089929     Delta-E=       -0.000006191775 Rises=F Damp=F
 DIIS: error= 9.71D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58910089929     IErMin= 7 ErrMin= 9.71D-05
 ErrMax= 9.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 4.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-03 0.135D-01-0.362D-01-0.119D+00-0.106D+00 0.346D+00
 Coeff-Com:  0.903D+00
 Coeff:     -0.345D-03 0.135D-01-0.362D-01-0.119D+00-0.106D+00 0.346D+00
 Coeff:      0.903D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=3.10D-03 DE=-6.19D-06 OVMax= 1.51D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.04D+00  1.13D+00  1.04D+00  9.58D-01  1.37D+00
                    CP:  1.80D+00  1.48D+00
 E= -2747.58910665275     Delta-E=       -0.000005753466 Rises=F Damp=F
 DIIS: error= 8.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58910665275     IErMin= 8 ErrMin= 8.78D-05
 ErrMax= 8.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 3.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-03 0.642D-02 0.401D-02-0.796D-02-0.175D+00-0.409D+00
 Coeff-Com:  0.344D+00 0.124D+01
 Coeff:     -0.579D-03 0.642D-02 0.401D-02-0.796D-02-0.175D+00-0.409D+00
 Coeff:      0.344D+00 0.124D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.45D-05 MaxDP=4.77D-03 DE=-5.75D-06 OVMax= 2.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.94D-06    CP:  1.04D+00  1.13D+00  1.04D+00  9.78D-01  1.72D+00
                    CP:  2.47D+00  2.65D+00  1.89D+00
 E= -2747.58911421859     Delta-E=       -0.000007565832 Rises=F Damp=F
 DIIS: error= 7.39D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58911421859     IErMin= 9 ErrMin= 7.39D-05
 ErrMax= 7.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 2.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-03-0.189D-01 0.611D-01 0.189D+00 0.890D-01-0.772D+00
 Coeff-Com: -0.127D+01 0.564D+00 0.216D+01
 Coeff:      0.270D-03-0.189D-01 0.611D-01 0.189D+00 0.890D-01-0.772D+00
 Coeff:     -0.127D+01 0.564D+00 0.216D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.19D-02 DE=-7.57D-06 OVMax= 5.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.88D-05    CP:  1.04D+00  1.13D+00  1.04D+00  1.05D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2747.58912751390     Delta-E=       -0.000013295317 Rises=F Damp=F
 DIIS: error= 3.96D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58912751390     IErMin=10 ErrMin= 3.96D-05
 ErrMax= 3.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 1.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-03-0.158D-01 0.293D-01 0.108D+00 0.189D+00-0.848D-01
 Coeff-Com: -0.970D+00-0.681D+00 0.116D+01 0.127D+01
 Coeff:      0.642D-03-0.158D-01 0.293D-01 0.108D+00 0.189D+00-0.848D-01
 Coeff:     -0.970D+00-0.681D+00 0.116D+01 0.127D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.46D-05 MaxDP=1.09D-02 DE=-1.33D-05 OVMax= 5.26D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  2.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2747.58913260211     Delta-E=       -0.000005088210 Rises=F Damp=F
 DIIS: error= 8.04D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58913260211     IErMin=11 ErrMin= 8.04D-06
 ErrMax= 8.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 6.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-04 0.915D-03-0.612D-02-0.170D-01 0.106D-01 0.123D+00
 Coeff-Com:  0.845D-01-0.192D+00-0.229D+00 0.202D+00 0.102D+01
 Coeff:      0.472D-04 0.915D-03-0.612D-02-0.170D-01 0.106D-01 0.123D+00
 Coeff:      0.845D-01-0.192D+00-0.229D+00 0.202D+00 0.102D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.17D-03 DE=-5.09D-06 OVMax= 1.04D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.53D-06    CP:  1.04D+00  1.13D+00  1.03D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.23D+00
 E= -2747.58913281367     Delta-E=       -0.000000211558 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58913281367     IErMin=12 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 5.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.383D-04 0.170D-02-0.456D-02-0.155D-01-0.110D-01 0.426D-01
 Coeff-Com:  0.127D+00-0.276D-01-0.163D+00-0.502D-01 0.353D+00 0.748D+00
 Coeff:     -0.383D-04 0.170D-02-0.456D-02-0.155D-01-0.110D-01 0.426D-01
 Coeff:      0.127D+00-0.276D-01-0.163D+00-0.502D-01 0.353D+00 0.748D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.81D-06 MaxDP=5.04D-04 DE=-2.12D-07 OVMax= 1.58D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.04D+00  1.13D+00  1.03D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.24D+00  1.25D+00
 E= -2747.58913282896     Delta-E=       -0.000000015293 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58913282896     IErMin=13 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 1.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-04 0.214D-03 0.223D-03-0.248D-03-0.344D-02-0.196D-01
 Coeff-Com:  0.207D-01 0.194D-01 0.183D-01-0.586D-01-0.119D+00 0.273D+00
 Coeff-Com:  0.869D+00
 Coeff:     -0.187D-04 0.214D-03 0.223D-03-0.248D-03-0.344D-02-0.196D-01
 Coeff:      0.207D-01 0.194D-01 0.183D-01-0.586D-01-0.119D+00 0.273D+00
 Coeff:      0.869D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.67D-04 DE=-1.53D-08 OVMax= 6.37D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.11D-07    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.23D+00  1.37D+00  1.53D+00
 E= -2747.58913283806     Delta-E=       -0.000000009093 Rises=F Damp=F
 DIIS: error= 2.77D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58913283806     IErMin=14 ErrMin= 2.77D-06
 ErrMax= 2.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 6.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-05-0.475D-03 0.137D-02 0.458D-02 0.287D-02-0.161D-01
 Coeff-Com: -0.334D-01 0.982D-02 0.522D-01 0.419D-02-0.123D+00-0.164D+00
 Coeff-Com:  0.211D+00 0.105D+01
 Coeff:      0.851D-05-0.475D-03 0.137D-02 0.458D-02 0.287D-02-0.161D-01
 Coeff:     -0.334D-01 0.982D-02 0.522D-01 0.419D-02-0.123D+00-0.164D+00
 Coeff:      0.211D+00 0.105D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.89D-04 DE=-9.09D-09 OVMax= 7.17D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.53D-07    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.22D+00  1.41D+00  1.89D+00  1.86D+00
 E= -2747.58913284603     Delta-E=       -0.000000007969 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58913284603     IErMin=15 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 3.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.106D-03-0.377D-03-0.255D-03 0.162D-02 0.199D-01
 Coeff-Com: -0.174D-01-0.932D-02-0.236D-01 0.475D-01 0.975D-01-0.274D+00
 Coeff-Com: -0.855D+00 0.125D+00 0.189D+01
 Coeff:      0.134D-04-0.106D-03-0.377D-03-0.255D-03 0.162D-02 0.199D-01
 Coeff:     -0.174D-01-0.932D-02-0.236D-01 0.475D-01 0.975D-01-0.274D+00
 Coeff:     -0.855D+00 0.125D+00 0.189D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=2.51D-04 DE=-7.97D-09 OVMax= 1.56D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.67D-07    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.20D+00  1.45D+00  2.45D+00  3.00D+00  2.84D+00
 E= -2747.58913285912     Delta-E=       -0.000000013093 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58913285912     IErMin=16 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.777D-05 0.473D-03-0.145D-02-0.453D-02-0.343D-02 0.211D-01
 Coeff-Com:  0.257D-01-0.364D-02-0.586D-01 0.514D-02 0.129D+00 0.506D-01
 Coeff-Com: -0.518D+00-0.848D+00 0.774D+00 0.143D+01
 Coeff:     -0.777D-05 0.473D-03-0.145D-02-0.453D-02-0.343D-02 0.211D-01
 Coeff:      0.257D-01-0.364D-02-0.586D-01 0.514D-02 0.129D+00 0.506D-01
 Coeff:     -0.518D+00-0.848D+00 0.774D+00 0.143D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=2.82D-04 DE=-1.31D-08 OVMax= 1.71D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.19D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00
 E= -2747.58913286673     Delta-E=       -0.000000007608 Rises=F Damp=F
 DIIS: error= 5.42D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58913286673     IErMin=17 ErrMin= 5.42D-07
 ErrMax= 5.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-05 0.103D-03-0.175D-03-0.687D-03-0.102D-02-0.838D-03
 Coeff-Com:  0.715D-02 0.232D-02-0.416D-02-0.104D-01-0.152D-02 0.100D+00
 Coeff-Com:  0.155D+00-0.230D+00-0.429D+00 0.292D+00 0.112D+01
 Coeff:     -0.413D-05 0.103D-03-0.175D-03-0.687D-03-0.102D-02-0.838D-03
 Coeff:      0.715D-02 0.232D-02-0.416D-02-0.104D-01-0.152D-02 0.100D+00
 Coeff:      0.155D+00-0.230D+00-0.429D+00 0.292D+00 0.112D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.81D-07 MaxDP=1.15D-04 DE=-7.61D-09 OVMax= 6.78D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.50D-07    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.19D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.51D+00
 E= -2747.58913286783     Delta-E=       -0.000000001105 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58913286783     IErMin=18 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 2.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-06-0.852D-04 0.289D-03 0.923D-03 0.382D-03-0.461D-02
 Coeff-Com: -0.537D-02 0.284D-02 0.119D-01-0.389D-02-0.317D-01 0.179D-01
 Coeff-Com:  0.177D+00 0.160D+00-0.315D+00-0.311D+00 0.278D+00 0.102D+01
 Coeff:      0.721D-06-0.852D-04 0.289D-03 0.923D-03 0.382D-03-0.461D-02
 Coeff:     -0.537D-02 0.284D-02 0.119D-01-0.389D-02-0.317D-01 0.179D-01
 Coeff:      0.177D+00 0.160D+00-0.315D+00-0.311D+00 0.278D+00 0.102D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.08D-07 MaxDP=4.33D-05 DE=-1.11D-09 OVMax= 2.09D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.19D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.52D+00
 E= -2747.58913286786     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 6.74D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58913286786     IErMin=19 ErrMin= 6.74D-08
 ErrMax= 6.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 7.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05-0.306D-04 0.629D-04 0.232D-03 0.224D-03 0.651D-04
 Coeff-Com: -0.240D-02-0.757D-06 0.148D-02 0.250D-02-0.172D-02-0.228D-01
 Coeff-Com: -0.309D-01 0.593D-01 0.924D-01-0.807D-01-0.250D+00 0.180D-01
 Coeff-Com:  0.121D+01
 Coeff:      0.104D-05-0.306D-04 0.629D-04 0.232D-03 0.224D-03 0.651D-04
 Coeff:     -0.240D-02-0.757D-06 0.148D-02 0.250D-02-0.172D-02-0.228D-01
 Coeff:     -0.309D-01 0.593D-01 0.924D-01-0.807D-01-0.250D+00 0.180D-01
 Coeff:      0.121D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.75D-05 DE=-2.46D-11 OVMax= 5.99D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.58D-08    CP:  1.04D+00  1.13D+00  1.03D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.19D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00  1.68D+00  1.33D+00
 E= -2747.58913286797     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 3.28D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58913286797     IErMin=20 ErrMin= 3.28D-08
 ErrMax= 3.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-06 0.238D-05-0.219D-04-0.654D-04 0.424D-04 0.669D-03
 Coeff-Com:  0.128D-03-0.687D-03-0.116D-02 0.151D-02 0.453D-02-0.117D-01
 Coeff-Com: -0.410D-01-0.726D-02 0.855D-01 0.277D-01-0.128D+00-0.174D+00
 Coeff-Com:  0.382D+00 0.862D+00
 Coeff:      0.288D-06 0.238D-05-0.219D-04-0.654D-04 0.424D-04 0.669D-03
 Coeff:      0.128D-03-0.687D-03-0.116D-02 0.151D-02 0.453D-02-0.117D-01
 Coeff:     -0.410D-01-0.726D-02 0.855D-01 0.277D-01-0.128D+00-0.174D+00
 Coeff:      0.382D+00 0.862D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=6.58D-06 DE=-1.09D-10 OVMax= 1.18D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58913286789     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58913286797     IErMin=20 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-05-0.191D-04-0.711D-04-0.458D-05 0.173D-04 0.835D-03
 Coeff-Com: -0.467D-03-0.369D-03-0.438D-03 0.151D-02 0.383D-02 0.859D-03
 Coeff-Com: -0.188D-01-0.990D-02 0.302D-01 0.484D-01-0.405D-01-0.309D+00
 Coeff-Com:  0.203D+00 0.109D+01
 Coeff:      0.679D-05-0.191D-04-0.711D-04-0.458D-05 0.173D-04 0.835D-03
 Coeff:     -0.467D-03-0.369D-03-0.438D-03 0.151D-02 0.383D-02 0.859D-03
 Coeff:     -0.188D-01-0.990D-02 0.302D-01 0.484D-01-0.405D-01-0.309D+00
 Coeff:      0.203D+00 0.109D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.33D-08 MaxDP=6.81D-06 DE= 7.64D-11 OVMax= 6.32D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.81D-08    CP:  1.00D+00
 E= -2747.58913286794     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 7.98D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58913286797     IErMin=20 ErrMin= 7.98D-09
 ErrMax= 7.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 1.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-05 0.469D-05 0.812D-05-0.171D-03 0.130D-03-0.512D-04
 Coeff-Com:  0.304D-03-0.383D-03-0.756D-03 0.335D-02 0.107D-01-0.677D-03
 Coeff-Com: -0.237D-01-0.279D-02 0.398D-01 0.398D-01-0.151D+00-0.188D+00
 Coeff-Com:  0.203D+00 0.107D+01
 Coeff:      0.210D-05 0.469D-05 0.812D-05-0.171D-03 0.130D-03-0.512D-04
 Coeff:      0.304D-03-0.383D-03-0.756D-03 0.335D-02 0.107D-01-0.677D-03
 Coeff:     -0.237D-01-0.279D-02 0.398D-01 0.398D-01-0.151D+00-0.188D+00
 Coeff:      0.203D+00 0.107D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=3.51D-06 DE=-5.28D-11 OVMax= 2.76D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.39D+00
 E= -2747.58913286790     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 7.59D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58913286797     IErMin=20 ErrMin= 7.59D-09
 ErrMax= 7.59D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-14 BMatP= 2.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-05-0.114D-04 0.279D-04-0.749D-04 0.981D-04-0.511D-04
 Coeff-Com:  0.321D-04-0.970D-04-0.294D-03 0.894D-04 0.218D-02 0.946D-03
 Coeff-Com: -0.390D-02-0.640D-02 0.564D-02 0.414D-01-0.323D-01-0.148D+00
 Coeff-Com:  0.395D-01 0.110D+01
 Coeff:      0.238D-05-0.114D-04 0.279D-04-0.749D-04 0.981D-04-0.511D-04
 Coeff:      0.321D-04-0.970D-04-0.294D-03 0.894D-04 0.218D-02 0.946D-03
 Coeff:     -0.390D-02-0.640D-02 0.564D-02 0.414D-01-0.323D-01-0.148D+00
 Coeff:      0.395D-01 0.110D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.67D-09 MaxDP=5.55D-07 DE= 4.09D-11 OVMax= 1.26D-07

 Error on total polarization charges =  0.01475
 SCF Done:  E(UBHandHLYP) =  -2747.58913287     A.U. after   23 cycles
            NFock= 23  Conv=0.47D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739180020230D+03 PE=-9.641121380780D+03 EE= 2.587412329688D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:30:29 2021, MaxMem=  4294967296 cpu:      3376.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17443553D+03


 **** Warning!!: The largest beta MO coefficient is  0.17279986D+03

 Leave Link  801 at Thu Jul  1 12:30:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:30:32 2021, MaxMem=  4294967296 cpu:        37.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:30:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:34:51 2021, MaxMem=  4294967296 cpu:      4086.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.99D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 7.00D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 6.09D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-03 5.13D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-05 8.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-07 4.53D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-09 3.24D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.30D-11 3.05D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-13 2.24D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.78D-15 3.03D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-16 1.45D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:52:00 2021, MaxMem=  4294967296 cpu:     16460.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Thu Jul  1 12:52:16 2021, MaxMem=  4294967296 cpu:       229.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:52:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:55:51 2021, MaxMem=  4294967296 cpu:      3383.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.12719760D-01-2.92338681D+00 4.46208951D+00
 Polarizability= 1.84203632D+02-7.30440243D-01 1.48257782D+02
                 5.47703352D-01-3.60383065D-01 1.36523202D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000326145    0.000732484   -0.000011583
      2        6          -0.000057369   -0.000278672   -0.000294013
      3        6           0.000787995   -0.000512812    0.001173410
      4        1          -0.000468778    0.000294907   -0.000132806
      5        1          -0.000414287    0.000174626   -0.000534172
      6        1           0.000111210    0.001764880   -0.000382068
      7        7           0.000860739   -0.000243394   -0.000100279
      8        1          -0.001657476   -0.000774210   -0.000829045
      9        1           0.000994692   -0.000454576   -0.000594649
     10        1           0.000661339   -0.000068591    0.000271503
     11        8          -0.000697402    0.000544528   -0.000568457
     12        1           0.000836711   -0.001447026    0.000282714
     13        8           0.001679322    0.000076478    0.001009204
     14       29          -0.002441750   -0.000031214    0.000547508
     15       17          -0.000026266   -0.000232810    0.000010843
     16        6           0.000173201    0.000024333   -0.000291055
     17        6          -0.000305189   -0.000222012    0.000112906
     18        6           0.000195955   -0.000074313   -0.000005066
     19        1          -0.000137611   -0.000044805   -0.000331219
     20        1          -0.000080852   -0.000121094    0.000140774
     21        1           0.000020582   -0.000016694    0.000015011
     22        7          -0.000045327    0.000488993    0.001366731
     23        1          -0.000220798    0.000151182   -0.000301774
     24        1          -0.000423052   -0.000077880   -0.000009962
     25        1           0.000218816    0.000623764    0.000661340
     26        8           0.000253496   -0.000084540    0.000015636
     27        1           0.000047939    0.000165018    0.000205019
     28        8           0.000460305   -0.000356549   -0.001426452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002441750 RMS     0.000641272
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 12:55:52 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002329478 RMS     0.000554963
 Search for a local minimum.
 Step number   6 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .55496D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.81498.
 Iteration  1 RMS(Cart)=  0.09731089 RMS(Int)=  0.00309635
 Iteration  2 RMS(Cart)=  0.00589167 RMS(Int)=  0.00008044
 Iteration  3 RMS(Cart)=  0.00000798 RMS(Int)=  0.00008005
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008005
 ITry= 1 IFail=0 DXMaxC= 4.66D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87115  -0.00041  -0.00255   0.00000  -0.00260   2.86854
    R2        2.45760   0.00043   0.00200   0.00000   0.00200   2.45960
    R3        2.30777  -0.00085  -0.00230   0.00000  -0.00238   2.30539
    R4        2.87143   0.00097   0.00479   0.00000   0.00479   2.87622
    R5        2.78126  -0.00118  -0.00089   0.00000  -0.00089   2.78037
    R6        2.05740   0.00010  -0.00057   0.00000  -0.00057   2.05684
    R7        2.04934  -0.00003  -0.00004   0.00000  -0.00004   2.04930
    R8        2.05025   0.00043   0.00053   0.00000   0.00053   2.05078
    R9        2.05645  -0.00088  -0.00378   0.00000  -0.00378   2.05267
   R10        1.91326  -0.00027  -0.00110   0.00000  -0.00110   1.91215
   R11        1.90823   0.00018  -0.00019   0.00000  -0.00019   1.90804
   R12        3.85231   0.00036  -0.00068   0.00000  -0.00057   3.85175
   R13        1.81295   0.00040   0.00009   0.00000   0.00009   1.81303
   R14        3.81456   0.00058   0.01486   0.00000   0.01484   3.82940
   R15        4.61028   0.00020  -0.02109   0.00000  -0.02109   4.58919
   R16        3.87022   0.00156  -0.00402   0.00000  -0.00413   3.86609
   R17        3.80578   0.00032   0.00620   0.00000   0.00611   3.81189
   R18        2.84854   0.00011   0.00263   0.00000   0.00278   2.85132
   R19        2.45392  -0.00038   0.00019   0.00000   0.00019   2.45412
   R20        2.30966  -0.00045   0.00069   0.00000   0.00077   2.31042
   R21        2.87575  -0.00016   0.00037   0.00000   0.00037   2.87612
   R22        2.78169   0.00076   0.00199   0.00000   0.00204   2.78374
   R23        2.05678  -0.00022   0.00064   0.00000   0.00064   2.05741
   R24        2.05262   0.00014  -0.00004   0.00000  -0.00004   2.05259
   R25        2.04910   0.00008   0.00037   0.00000   0.00037   2.04947
   R26        2.04721  -0.00001   0.00000   0.00000   0.00000   2.04721
   R27        1.91161  -0.00012   0.00055   0.00000   0.00055   1.91216
   R28        1.90670   0.00060   0.00066   0.00000   0.00066   1.90736
   R29        1.82162  -0.00023  -0.00006   0.00000  -0.00006   1.82156
    A1        2.10065   0.00137  -0.00171   0.00000  -0.00181   2.09884
    A2        2.10744  -0.00075   0.00405   0.00000   0.00425   2.11169
    A3        2.07422  -0.00063  -0.00235   0.00000  -0.00244   2.07177
    A4        2.01140   0.00068  -0.00344   0.00000  -0.00355   2.00784
    A5        1.86005   0.00091   0.00467   0.00000   0.00489   1.86494
    A6        1.82048  -0.00085   0.00438   0.00000   0.00442   1.82490
    A7        2.00784  -0.00225  -0.02460   0.00000  -0.02461   1.98323
    A8        1.88675   0.00177   0.01700   0.00000   0.01703   1.90378
    A9        1.86303  -0.00022   0.00495   0.00000   0.00486   1.86790
   A10        1.90425  -0.00042  -0.00370   0.00000  -0.00368   1.90056
   A11        1.96816  -0.00133  -0.01392   0.00000  -0.01392   1.95424
   A12        1.92573   0.00233   0.02280   0.00000   0.02280   1.94852
   A13        1.89519   0.00035   0.00219   0.00000   0.00220   1.89739
   A14        1.85172  -0.00018   0.00480   0.00000   0.00482   1.85653
   A15        1.91485  -0.00071  -0.01144   0.00000  -0.01146   1.90339
   A16        1.93513  -0.00062  -0.00905   0.00000  -0.00924   1.92589
   A17        1.91480  -0.00006  -0.00236   0.00000  -0.00237   1.91243
   A18        1.88639  -0.00019   0.03121   0.00000   0.03160   1.91799
   A19        1.85701   0.00011  -0.00314   0.00000  -0.00308   1.85394
   A20        1.94360   0.00054  -0.02622   0.00000  -0.02628   1.91732
   A21        1.92718   0.00022   0.00841   0.00000   0.00829   1.93547
   A22        1.97855   0.00122   0.00637   0.00000   0.00637   1.98493
   A23        1.98346   0.00056   0.01347   0.00000   0.01380   1.99726
   A24        1.41734  -0.00042  -0.01025   0.00000  -0.01036   1.40698
   A25        1.67918   0.00032   0.04263   0.00000   0.04255   1.72174
   A26        1.74755   0.00021  -0.01607   0.00000  -0.01579   1.73176
   A27        2.85591  -0.00058  -0.05762   0.00000  -0.05756   2.79835
   A28        1.75810  -0.00018  -0.01402   0.00000  -0.01407   1.74403
   A29        2.75027   0.00033  -0.00812   0.00000  -0.00805   2.74222
   A30        1.60115   0.00009  -0.00385   0.00000  -0.00408   1.59707
   A31        1.76904  -0.00014   0.02336   0.00000   0.02335   1.79239
   A32        1.73873   0.00020   0.01457   0.00000   0.01455   1.75328
   A33        1.41105   0.00000   0.00422   0.00000   0.00446   1.41550
   A34        2.01172  -0.00005  -0.00174   0.00000  -0.00178   2.00995
   A35        2.13074   0.00038   0.00225   0.00000   0.00233   2.13307
   A36        2.14016  -0.00034  -0.00059   0.00000  -0.00063   2.13953
   A37        1.98299  -0.00033   0.00069   0.00000   0.00067   1.98366
   A38        1.87366   0.00006   0.00155   0.00000   0.00162   1.87528
   A39        1.82731   0.00009  -0.00146   0.00000  -0.00148   1.82583
   A40        1.98215   0.00023  -0.00012   0.00000  -0.00016   1.98199
   A41        1.90998  -0.00015  -0.00268   0.00000  -0.00266   1.90732
   A42        1.87877   0.00011   0.00204   0.00000   0.00203   1.88080
   A43        1.93706   0.00014   0.00298   0.00000   0.00298   1.94003
   A44        1.90637  -0.00008  -0.00126   0.00000  -0.00126   1.90512
   A45        1.93000  -0.00011  -0.00089   0.00000  -0.00089   1.92911
   A46        1.89682   0.00014   0.00095   0.00000   0.00095   1.89777
   A47        1.89761  -0.00011  -0.00108   0.00000  -0.00108   1.89654
   A48        1.89521   0.00001  -0.00075   0.00000  -0.00075   1.89446
   A49        1.94187  -0.00053  -0.00086   0.00000  -0.00103   1.94084
   A50        1.90926   0.00034  -0.00249   0.00000  -0.00245   1.90681
   A51        1.92508   0.00019  -0.00052   0.00000  -0.00047   1.92461
   A52        1.92197  -0.00019   0.00021   0.00000   0.00026   1.92224
   A53        1.90942   0.00046   0.00429   0.00000   0.00434   1.91376
   A54        1.85429  -0.00025  -0.00062   0.00000  -0.00065   1.85364
   A55        1.93758  -0.00023  -0.00035   0.00000  -0.00035   1.93723
   A56        2.00559   0.00007  -0.00464   0.00000  -0.00484   2.00075
    D1        0.50591   0.00201   0.12742   0.00000   0.12745   0.63336
    D2        2.75641   0.00028   0.09595   0.00000   0.09601   2.85242
    D3       -1.55959   0.00003   0.10532   0.00000   0.10538  -1.45421
    D4       -2.68121   0.00185   0.12710   0.00000   0.12715  -2.55406
    D5       -0.43071   0.00012   0.09563   0.00000   0.09570  -0.33501
    D6        1.53648  -0.00013   0.10500   0.00000   0.10507   1.64155
    D7       -0.14867   0.00117   0.06573   0.00000   0.06574  -0.08293
    D8        3.03759   0.00134   0.06588   0.00000   0.06587   3.10346
    D9        0.05294  -0.00022  -0.05254   0.00000  -0.05241   0.00052
   D10       -3.13350  -0.00033  -0.05284   0.00000  -0.05270   3.09698
   D11        3.10712  -0.00070  -0.01483   0.00000  -0.01480   3.09232
   D12        0.99975   0.00002  -0.00617   0.00000  -0.00612   0.99363
   D13       -1.14824   0.00016   0.00200   0.00000   0.00202  -1.14622
   D14        0.93182  -0.00058   0.00295   0.00000   0.00292   0.93473
   D15       -1.17555   0.00013   0.01162   0.00000   0.01159  -1.16396
   D16        2.95964   0.00028   0.01978   0.00000   0.01974   2.97938
   D17       -1.14793  -0.00015   0.00042   0.00000   0.00042  -1.14751
   D18        3.02788   0.00057   0.00909   0.00000   0.00910   3.03698
   D19        0.87989   0.00071   0.01726   0.00000   0.01725   0.89714
   D20       -1.57203  -0.00017  -0.06117   0.00000  -0.06112  -1.63315
   D21        2.66508   0.00010  -0.05058   0.00000  -0.05047   2.61461
   D22        0.56279  -0.00001  -0.07916   0.00000  -0.07900   0.48379
   D23        0.68053  -0.00020  -0.08012   0.00000  -0.08014   0.60039
   D24       -1.36555   0.00007  -0.06953   0.00000  -0.06949  -1.43504
   D25        2.81535  -0.00004  -0.09810   0.00000  -0.09802   2.71732
   D26        2.77342   0.00049  -0.07041   0.00000  -0.07044   2.70298
   D27        0.72734   0.00077  -0.05981   0.00000  -0.05979   0.66755
   D28       -1.37495   0.00065  -0.08839   0.00000  -0.08832  -1.46327
   D29       -0.45171   0.00028   0.04872   0.00000   0.04866  -0.40305
   D30        1.29267   0.00002   0.02727   0.00000   0.02724   1.31991
   D31        3.08598  -0.00003   0.05725   0.00000   0.05732  -3.13988
   D32       -1.59167   0.00053   0.01145   0.00000   0.01130  -1.58037
   D33        1.67791  -0.00028   0.04108   0.00000   0.04111   1.71902
   D34       -2.86090  -0.00054   0.01963   0.00000   0.01970  -2.84120
   D35       -1.06759  -0.00058   0.04961   0.00000   0.04978  -1.01781
   D36        0.53794  -0.00002   0.00381   0.00000   0.00375   0.54170
   D37       -2.54624   0.00034   0.02614   0.00000   0.02612  -2.52012
   D38       -0.80186   0.00008   0.00469   0.00000   0.00471  -0.79715
   D39        0.99145   0.00003   0.03467   0.00000   0.03479   1.02624
   D40        2.59698   0.00059  -0.01113   0.00000  -0.01123   2.58575
   D41        0.23306  -0.00003  -0.00132   0.00000  -0.00139   0.23167
   D42       -1.41993  -0.00031  -0.04537   0.00000  -0.04534  -1.46526
   D43        1.89561  -0.00047  -0.06710   0.00000  -0.06702   1.82859
   D44        3.11559  -0.00052  -0.05861   0.00000  -0.05850   3.05709
   D45       -3.14016  -0.00059  -0.06645   0.00000  -0.06646   3.07657
   D46        1.01565  -0.00023  -0.06447   0.00000  -0.06446   0.95119
   D47       -1.01786  -0.00024  -0.06196   0.00000  -0.06197  -1.07982
   D48        1.54643  -0.00008  -0.00040   0.00000  -0.00045   1.54598
   D49       -0.58095   0.00029   0.00158   0.00000   0.00155  -0.57941
   D50       -2.61446   0.00028   0.00410   0.00000   0.00404  -2.61042
   D51       -1.42085  -0.00024  -0.02104   0.00000  -0.02102  -1.44187
   D52        2.73496   0.00012  -0.01906   0.00000  -0.01902   2.71593
   D53        0.70145   0.00012  -0.01655   0.00000  -0.01652   0.68493
   D54        0.29073  -0.00001  -0.00818   0.00000  -0.00817   0.28255
   D55       -1.83665   0.00035  -0.00620   0.00000  -0.00618  -1.84283
   D56        2.41303   0.00034  -0.00368   0.00000  -0.00368   2.40935
   D57       -1.83760  -0.00070   0.05137   0.00000   0.05145  -1.78614
   D58       -2.95361  -0.00033   0.02056   0.00000   0.02047  -2.93314
   D59        1.56344  -0.00018   0.03464   0.00000   0.03464   1.59807
   D60       -0.18329  -0.00001   0.01194   0.00000   0.01193  -0.17135
   D61       -0.75898   0.00017   0.00547   0.00000   0.00547  -0.75351
   D62       -2.96559   0.00006   0.00393   0.00000   0.00394  -2.96165
   D63        1.32403  -0.00013   0.00164   0.00000   0.00163   1.32566
   D64        2.41778   0.00033   0.00772   0.00000   0.00772   2.42550
   D65        0.21116   0.00021   0.00618   0.00000   0.00619   0.21736
   D66       -1.78240   0.00002   0.00388   0.00000   0.00388  -1.77852
   D67       -3.08797   0.00005  -0.00050   0.00000  -0.00050  -3.08847
   D68        0.01825  -0.00009  -0.00269   0.00000  -0.00270   0.01555
   D69        0.03119  -0.00009  -0.01369   0.00000  -0.01371   0.01748
   D70       -3.07264   0.00007  -0.01127   0.00000  -0.01127  -3.08391
   D71       -1.09315   0.00009   0.00834   0.00000   0.00831  -1.08484
   D72        3.09902  -0.00013   0.00611   0.00000   0.00609   3.10511
   D73        1.01435  -0.00003   0.00836   0.00000   0.00834   1.02269
   D74        1.05510   0.00009   0.01090   0.00000   0.01093   1.06602
   D75       -1.03592  -0.00013   0.00868   0.00000   0.00870  -1.02722
   D76       -3.12059  -0.00003   0.01093   0.00000   0.01095  -3.10964
   D77       -3.12836   0.00028   0.01152   0.00000   0.01152  -3.11684
   D78        1.06381   0.00006   0.00930   0.00000   0.00930   1.07311
   D79       -1.02086   0.00016   0.01154   0.00000   0.01155  -1.00931
   D80       -0.33452  -0.00004   0.00425   0.00000   0.00426  -0.33026
   D81        1.78546  -0.00009   0.00067   0.00000   0.00066   1.78612
   D82       -2.46592  -0.00024   0.00256   0.00000   0.00257  -2.46335
   D83       -2.54163   0.00018   0.00223   0.00000   0.00224  -2.53939
   D84       -0.42165   0.00012  -0.00135   0.00000  -0.00136  -0.42301
   D85        1.61015  -0.00002   0.00054   0.00000   0.00055   1.61071
   D86        1.62427   0.00014   0.00426   0.00000   0.00428   1.62855
   D87       -2.53894   0.00009   0.00068   0.00000   0.00068  -2.53826
   D88       -0.50713  -0.00006   0.00257   0.00000   0.00259  -0.50454
         Item               Value     Threshold  Converged?
 Maximum Force            0.002329     0.000450     NO 
 RMS     Force            0.000555     0.000300     NO 
 Maximum Displacement     0.466229     0.001800     NO 
 RMS     Displacement     0.097949     0.001200     NO 
 Predicted change in Energy=-1.684446D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 12:55:55 2021, MaxMem=  4294967296 cpu:        51.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.728893   -0.322998   -0.998192
      2          6           0        2.893610    0.251720    0.397084
      3          6           0        4.065630    1.208022    0.565690
      4          1           0        4.060250    1.594910    1.578756
      5          1           0        4.011486    2.042512   -0.125979
      6          1           0        5.017783    0.701475    0.436455
      7          7           0        1.596837    0.835992    0.773585
      8          1           0        3.048731   -0.616972    1.034260
      9          1           0        1.574537    1.820987    0.543016
     10          1           0        1.477420    0.777807    1.774501
     11          8           0        3.775373   -0.614135   -1.715263
     12          1           0        4.605970   -0.363762   -1.305506
     13          8           0        1.622358   -0.565318   -1.451141
     14         29           0        0.090424   -0.136209   -0.195969
     15         17           0        0.054493   -2.169668    1.131183
     16          6           0       -2.414624   -0.261088   -1.348745
     17          6           0       -2.765925    0.465172   -0.073689
     18          6           0       -3.777361    1.585735   -0.267981
     19          1           0       -3.386851    2.356535   -0.926128
     20          1           0       -4.003947    2.031431    0.694426
     21          1           0       -4.695613    1.199165   -0.693415
     22          7           0       -1.504392    0.910982    0.542577
     23          1           0       -3.196969   -0.300780    0.568860
     24          1           0       -1.363150    1.898295    0.371861
     25          1           0       -1.559567    0.803444    1.544648
     26          8           0       -3.420802   -0.537726   -2.121793
     27          1           0       -3.135770   -1.041155   -2.892812
     28          8           0       -1.269543   -0.599174   -1.611988
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517968   0.000000
     3  C    2.564492   1.522029   0.000000
     4  H    3.477289   2.135780   1.084441   0.000000
     5  H    2.828681   2.174896   1.085224   1.763192   0.000000
     6  H    2.889078   2.171621   1.086225   1.737799   1.768430
     7  N    2.400833   1.471307   2.505308   2.700493   2.845247
     8  H    2.078360   1.088431   2.141086   2.492402   3.057107
     9  H    2.881759   2.055200   2.565500   2.702340   2.536799
    10  H    3.235086   2.044416   2.888796   2.716061   3.410688
    11  O    1.301565   2.447289   2.933812   3.976379   3.104729
    12  H    1.902504   2.491949   2.502768   3.528905   2.744968
    13  O    1.219959   2.387377   3.630692   4.448615   3.776872
    14  Cu   2.764050   2.891376   4.264897   4.680378   4.486251
    15  Cl   3.885466   3.802974   5.274258   5.515293   5.914449
    16  C    5.155821   5.611438   6.914987   7.344317   6.935172
    17  C    5.627517   5.683091   6.901506   7.113617   6.958738
    18  C    6.819663   6.835478   7.896214   8.052246   7.803521
    19  H    6.677381   6.754652   7.686617   7.893911   7.448103
    20  H    7.330718   7.129661   8.112500   8.124276   8.057316
    21  H    7.585062   7.725487   8.851261   9.054531   8.766230
    22  N    4.670907   4.449518   5.577985   5.701462   5.670294
    23  H    6.129599   6.117999   7.417671   7.568405   7.611546
    24  H    4.853452   4.564192   5.475920   5.564342   5.399569
    25  H    5.111339   4.631639   5.724062   5.675379   5.946672
    26  O    6.255184   6.843958   8.143517   8.614426   8.116637
    27  H    6.204805   6.989160   8.299409   8.872793   8.261212
    28  O    4.054690   4.700238   6.039232   6.587985   6.089006
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440148   0.000000
     8  H    2.443939   2.070519   0.000000
     9  H    3.622237   1.011867   2.891057   0.000000
    10  H    3.785546   1.009693   2.227640   1.616852   0.000000
    11  O    2.811459   3.611544   2.843922   3.984134   4.404151
    12  H    2.082966   3.849273   2.821988   4.168903   4.536237
    13  O    4.086158   2.629396   2.866082   3.110210   3.497108
    14  Cu   5.037910   2.038256   3.239780   2.565016   2.577195
    15  Cl   5.775842   3.397159   3.374273   4.310661   3.335594
    16  C    7.704164   4.669014   5.971065   4.881312   5.097252
    17  C    7.803986   4.459717   6.017376   4.588918   4.638914
    18  C    8.867508   5.525304   7.289944   5.418106   5.695367
    19  H    8.673738   5.480714   7.355378   5.201977   5.783331
    20  H    9.122880   5.727488   7.541206   5.584504   5.725689
    21  H    9.791546   6.471392   8.139907   6.421075   6.661419
    22  N    6.526402   3.110725   4.827766   3.210594   3.229021
    23  H    8.276725   4.930998   6.270992   5.222052   4.946396
    24  H    6.492522   3.170393   5.121526   2.943684   3.360317
    25  H    6.670833   3.249382   4.849173   3.444018   3.045780
    26  O    8.904491   5.953739   7.198736   6.133363   6.395648
    27  H    8.977817   6.274051   7.338247   6.494903   6.809842
    28  O    6.739308   3.995847   5.064626   4.311614   4.572766
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959415   0.000000
    13  O    2.169704   2.993956   0.000000
    14  Cu   4.014414   4.655428   2.026430   0.000000
    15  Cl   4.936283   5.469433   3.420605   2.428493   0.000000
    16  C    6.210882   7.021478   4.049725   2.760390   3.986133
    17  C    6.829953   7.519930   4.713419   2.921530   4.043371
    18  C    7.998615   8.669327   5.931599   4.234387   5.544710
    19  H    7.793913   8.451576   5.822804   4.340316   6.046643
    20  H    8.562911   9.157911   6.557582   4.717556   5.857552
    21  H    8.722949   9.451817   6.603357   4.993679   6.102598
    22  N    5.941359   6.509755   3.991359   2.045848   3.502425
    23  H    7.343634   8.025152   5.232236   3.379200   3.792223
    24  H    6.088744   6.600064   4.278549   2.564081   4.374311
    25  H    6.410782   6.891994   4.579619   2.575880   3.408157
    26  O    7.208054   8.070047   5.087632   4.024763   5.032172
    27  H    7.023736   7.931767   4.994459   4.301188   5.257742
    28  O    5.045996   5.888209   2.896569   2.017166   3.427026
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508852   0.000000
    18  C    2.536899   1.521977   0.000000
    19  H    2.824142   2.165516   1.086181   0.000000
    20  H    3.457765   2.139128   1.084534   1.764284   0.000000
    21  H    2.786522   2.155575   1.083336   1.762532   1.759879
    22  N    2.404032   1.473091   2.505730   2.791124   2.743399
    23  H    2.071436   1.088737   2.143850   3.054892   2.471070
    24  H    2.954491   2.054296   2.517043   2.447474   2.663753
    25  H    3.199386   2.046641   2.969211   3.443225   2.864581
    26  O    1.298663   2.372635   2.841274   3.131695   3.856387
    27  H    1.874219   3.217649   3.768544   3.933851   4.802374
    28  O    1.222624   2.395486   3.587385   3.699948   4.440337
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434330   0.000000
    23  H    2.467612   2.081796   0.000000
    24  H    3.567760   1.011869   2.870127   0.000000
    25  H    3.873023   1.009333   2.202852   1.616387   0.000000
    26  O    2.584995   3.587513   2.710324   4.048016   4.325011
    27  H    3.505637   4.274825   3.540490   4.737155   5.057471
    28  O    3.976903   2.641567   2.925765   3.190888   3.466381
                   26         27         28
    26  O    0.000000
    27  H    0.963927   0.000000
    28  O    2.211694   2.306222   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.10D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.540047    0.724924    0.628890
      2          6           0        2.814662   -0.618549   -0.022181
      3          6           0        3.968905   -1.404147    0.583735
      4          1           0        4.044775   -2.361514    0.080043
      5          1           0        3.827639   -1.579500    1.645340
      6          1           0        4.919597   -0.901497    0.430728
      7          7           0        1.541244   -1.355454   -0.033241
      8          1           0        3.052459   -0.377762   -1.056665
      9          1           0        1.469389   -1.945987    0.785284
     10          1           0        1.515421   -1.974264   -0.830666
     11          8           0        3.524725    1.455537    1.065569
     12          1           0        4.381629    1.029565    0.996711
     13          8           0        1.404298    1.162658    0.711130
     14         29           0       -0.018496   -0.044147   -0.079880
     15         17           0        0.125937    0.612261   -2.413514
     16          6           0       -2.613615    0.711694    0.480312
     17          6           0       -2.868021   -0.686561   -0.026437
     18          6           0       -3.925089   -1.440867    0.767314
     19          1           0       -3.618835   -1.573290    1.800978
     20          1           0       -4.075739   -2.417664    0.320786
     21          1           0       -4.866721   -0.905453    0.750600
     22          7           0       -1.568990   -1.378858   -0.083352
     23          1           0       -3.216187   -0.549085   -1.048801
     24          1           0       -1.472658   -2.004216    0.706285
     25          1           0       -1.529326   -1.958825   -0.908470
     26          8           0       -3.677688    1.389538    0.788210
     27          1           0       -3.449715    2.286199    1.058733
     28          8           0       -1.488005    1.183061    0.555306
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8976703      0.2930686      0.2916812
 Leave Link  202 at Thu Jul  1 12:55:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8303052769 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2211
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.35D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.74%
 GePol: Cavity surface area                          =    297.675 Ang**2
 GePol: Cavity volume                                =    305.617 Ang**3
 Leave Link  301 at Thu Jul  1 12:55:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.46D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   379   379   379   379 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 12:55:58 2021, MaxMem=  4294967296 cpu:        29.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 12:55:58 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999126    0.041801    0.000177   -0.000438 Ang=   4.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.988798   -0.149249   -0.000737    0.001507 Ang= -17.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.85D-01
 Max alpha theta=  3.618 degrees.
 Max  beta theta=  3.622 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 12:56:01 2021, MaxMem=  4294967296 cpu:        38.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14665563.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2173.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.30D-15 for   1935    323.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2173.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.89D-09 for   1700   1664.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.88D-15 for    651.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.42D-15 for   1636    140.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    967.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.65D-16 for   2193     28.
 E= -2747.58962682422    
 DIIS: error= 1.24D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58962682422     IErMin= 1 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-05 BMatP= 7.25D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   124.734 Goal=   None    Shift=    0.000
 Gap=   233.687 Goal=   None    Shift=    0.000
 RMSDP=2.80D-04 MaxDP=4.88D-02              OVMax= 1.11D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  1.00D+00
 E= -2747.58963777404     Delta-E=       -0.000010949816 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58963777404     IErMin= 2 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 7.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-02 0.997D+00
 Coeff:      0.303D-02 0.997D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=1.63D-03 DE=-1.09D-05 OVMax= 1.65D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  1.00D+00  9.99D-01
 E= -2747.58963791787     Delta-E=       -0.000000143832 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58963791787     IErMin= 3 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-01 0.490D+00 0.525D+00
 Coeff:     -0.151D-01 0.490D+00 0.525D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.42D-06 MaxDP=9.50D-04 DE=-1.44D-07 OVMax= 8.76D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  1.00D+00  1.02D+00  8.15D-01
 E= -2747.58963812893     Delta-E=       -0.000000211061 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58963812893     IErMin= 4 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-02 0.514D-01 0.121D+00 0.831D+00
 Coeff:     -0.348D-02 0.514D-01 0.121D+00 0.831D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.71D-04 DE=-2.11D-07 OVMax= 1.96D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  1.00D+00  1.02D+00  8.41D-01  9.40D-01
 E= -2747.58963813298     Delta-E=       -0.000000004047 Rises=F Damp=F
 DIIS: error= 8.79D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58963813298     IErMin= 5 ErrMin= 8.79D-07
 ErrMax= 8.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.930D-04-0.304D-01-0.199D-02 0.369D+00 0.663D+00
 Coeff:      0.930D-04-0.304D-01-0.199D-02 0.369D+00 0.663D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.91D-07 MaxDP=6.87D-05 DE=-4.05D-09 OVMax= 9.97D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.44D-07    CP:  1.00D+00  1.02D+00  8.47D-01  9.69D-01  9.69D-01
 E= -2747.58963813438     Delta-E=       -0.000000001403 Rises=F Damp=F
 DIIS: error= 6.59D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58963813438     IErMin= 6 ErrMin= 6.59D-07
 ErrMax= 6.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 4.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-03-0.180D-01-0.995D-02 0.102D+00 0.303D+00 0.622D+00
 Coeff:      0.309D-03-0.180D-01-0.995D-02 0.102D+00 0.303D+00 0.622D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=2.06D-05 DE=-1.40D-09 OVMax= 7.72D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00  1.02D+00  8.49D-01  9.76D-01  1.01D+00
                    CP:  9.20D-01
 E= -2747.58963813473     Delta-E=       -0.000000000351 Rises=F Damp=F
 DIIS: error= 6.02D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58963813473     IErMin= 7 ErrMin= 6.02D-07
 ErrMax= 6.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 6.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04 0.202D-02-0.176D-02-0.536D-01-0.630D-01 0.141D+00
 Coeff-Com:  0.976D+00
 Coeff:      0.574D-04 0.202D-02-0.176D-02-0.536D-01-0.630D-01 0.141D+00
 Coeff:      0.976D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.89D-07 MaxDP=4.39D-05 DE=-3.51D-10 OVMax= 1.18D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.00D+00  1.02D+00  8.48D-01  9.82D-01  1.01D+00
                    CP:  1.08D+00  1.79D+00
 E= -2747.58963813509     Delta-E=       -0.000000000354 Rises=F Damp=F
 DIIS: error= 5.40D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58963813509     IErMin= 8 ErrMin= 5.40D-07
 ErrMax= 5.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-03 0.910D-02 0.552D-02-0.452D-01-0.149D+00-0.349D+00
 Coeff-Com: -0.941D-01 0.162D+01
 Coeff:     -0.166D-03 0.910D-02 0.552D-02-0.452D-01-0.149D+00-0.349D+00
 Coeff:     -0.941D-01 0.162D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.87D-07 MaxDP=4.16D-05 DE=-3.54D-10 OVMax= 2.13D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  1.02D+00  8.43D-01  9.82D-01  1.01D+00
                    CP:  1.21D+00  3.00D+00  2.27D+00
 E= -2747.58963813562     Delta-E=       -0.000000000537 Rises=F Damp=F
 DIIS: error= 4.13D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58963813562     IErMin= 9 ErrMin= 4.13D-07
 ErrMax= 4.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03 0.377D-02 0.466D-02 0.186D-01-0.293D-01-0.307D+00
 Coeff-Com: -0.996D+00 0.839D+00 0.147D+01
 Coeff:     -0.155D-03 0.377D-02 0.466D-02 0.186D-01-0.293D-01-0.307D+00
 Coeff:     -0.996D+00 0.839D+00 0.147D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.92D-07 MaxDP=6.14D-05 DE=-5.37D-10 OVMax= 3.19D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  1.00D+00  1.02D+00  8.37D-01  9.74D-01  1.01D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58963813633     Delta-E=       -0.000000000705 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58963813633     IErMin=10 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-04-0.634D-02-0.168D-02 0.669D-01 0.124D+00 0.621D-01
 Coeff-Com: -0.799D+00-0.758D+00 0.127D+01 0.104D+01
 Coeff:      0.361D-04-0.634D-02-0.168D-02 0.669D-01 0.124D+00 0.621D-01
 Coeff:     -0.799D+00-0.758D+00 0.127D+01 0.104D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.09D-07 MaxDP=6.16D-05 DE=-7.05D-10 OVMax= 3.24D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.63D-07    CP:  1.00D+00  1.02D+00  8.31D-01  9.80D-01  9.56D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2747.58963813660     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 7.40D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58963813660     IErMin=11 ErrMin= 7.40D-08
 ErrMax= 7.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 6.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-04-0.337D-02-0.166D-02 0.245D-01 0.588D-01 0.938D-01
 Coeff-Com: -0.145D+00-0.553D+00 0.345D+00 0.405D+00 0.775D+00
 Coeff:      0.433D-04-0.337D-02-0.166D-02 0.245D-01 0.588D-01 0.938D-01
 Coeff:     -0.145D+00-0.553D+00 0.345D+00 0.405D+00 0.775D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.32D-05 DE=-2.66D-10 OVMax= 7.04D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.21D-08    CP:  1.00D+00  1.02D+00  8.30D-01  9.82D-01  9.40D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.20D+00
 E= -2747.58963813651     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 6.43D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58963813660     IErMin=12 ErrMin= 6.43D-08
 ErrMax= 6.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 9.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-05 0.109D-02 0.180D-03-0.132D-01-0.236D-01-0.399D-02
 Coeff-Com:  0.184D+00 0.973D-01-0.230D+00-0.250D+00 0.158D+00 0.108D+01
 Coeff:     -0.240D-05 0.109D-02 0.180D-03-0.132D-01-0.236D-01-0.399D-02
 Coeff:      0.184D+00 0.973D-01-0.230D+00-0.250D+00 0.158D+00 0.108D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.52D-08 MaxDP=6.42D-06 DE= 8.91D-11 OVMax= 2.26D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.23D-08    CP:  1.00D+00  1.02D+00  8.29D-01  9.82D-01  9.38D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.30D+00  1.49D+00
 E= -2747.58963813666     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 5.55D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58963813666     IErMin=13 ErrMin= 5.55D-08
 ErrMax= 5.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 2.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.957D-05 0.879D-03 0.400D-03-0.708D-02-0.156D-01-0.202D-01
 Coeff-Com:  0.562D-01 0.123D+00-0.954D-01-0.124D+00-0.140D+00 0.167D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.957D-05 0.879D-03 0.400D-03-0.708D-02-0.156D-01-0.202D-01
 Coeff:      0.562D-01 0.123D+00-0.954D-01-0.124D+00-0.140D+00 0.167D+00
 Coeff:      0.105D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=2.72D-06 DE=-1.49D-10 OVMax= 1.23D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.26D-09    CP:  1.00D+00  1.02D+00  8.29D-01  9.81D-01  9.38D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.33D+00  1.78D+00  1.61D+00
 E= -2747.58963813661     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 4.99D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58963813666     IErMin=14 ErrMin= 4.99D-08
 ErrMax= 4.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-06-0.509D-03-0.814D-04 0.620D-02 0.111D-01 0.470D-03
 Coeff-Com: -0.864D-01-0.445D-01 0.112D+00 0.112D+00-0.759D-01-0.505D+00
 Coeff-Com:  0.955D-02 0.146D+01
 Coeff:      0.907D-06-0.509D-03-0.814D-04 0.620D-02 0.111D-01 0.470D-03
 Coeff:     -0.864D-01-0.445D-01 0.112D+00 0.112D+00-0.759D-01-0.505D+00
 Coeff:      0.955D-02 0.146D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.85D-08 MaxDP=3.40D-06 DE= 4.46D-11 OVMax= 1.52D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.60D-09    CP:  1.00D+00  1.02D+00  8.29D-01  9.80D-01  9.39D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.35D+00  2.03D+00  2.37D+00  2.49D+00
 E= -2747.58963813655     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 4.10D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58963813666     IErMin=15 ErrMin= 4.10D-08
 ErrMax= 4.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-13 BMatP= 8.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.109D-02-0.439D-03 0.953D-02 0.199D-01 0.205D-01
 Coeff-Com: -0.879D-01-0.138D+00 0.131D+00 0.169D+00 0.113D+00-0.347D+00
 Coeff-Com: -0.108D+01 0.537D+00 0.166D+01
 Coeff:      0.102D-04-0.109D-02-0.439D-03 0.953D-02 0.199D-01 0.205D-01
 Coeff:     -0.879D-01-0.138D+00 0.131D+00 0.169D+00 0.113D+00-0.347D+00
 Coeff:     -0.108D+01 0.537D+00 0.166D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.38D-08 MaxDP=5.53D-06 DE= 6.46D-11 OVMax= 2.44D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.00D+00  1.02D+00  8.29D-01  9.79D-01  9.42D-01
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.39D+00  2.38D+00  3.00D+00  3.00D+00  2.70D+00
 E= -2747.58963813657     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58963813666     IErMin=16 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-13 BMatP= 6.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-05-0.133D-03-0.180D-03-0.456D-03 0.554D-03 0.115D-01
 Coeff-Com:  0.278D-01-0.314D-01-0.377D-01 0.219D-02 0.128D+00 0.282D+00
 Coeff-Com: -0.608D+00-0.103D+01 0.847D+00 0.141D+01
 Coeff:      0.480D-05-0.133D-03-0.180D-03-0.456D-03 0.554D-03 0.115D-01
 Coeff:      0.278D-01-0.314D-01-0.377D-01 0.219D-02 0.128D+00 0.282D+00
 Coeff:     -0.608D+00-0.103D+01 0.847D+00 0.141D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.04D-08 MaxDP=6.25D-06 DE=-2.55D-11 OVMax= 2.75D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  1.02D+00  8.30D-01  9.78D-01  9.47D-01
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.41D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00
 E= -2747.58963813657     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58963813666     IErMin=17 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 3.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-05 0.595D-03 0.173D-03-0.594D-02-0.120D-01-0.605D-02
 Coeff-Com:  0.656D-01 0.722D-01-0.103D+00-0.984D-01-0.108D-01 0.342D+00
 Coeff-Com:  0.360D+00-0.803D+00-0.605D+00 0.719D+00 0.108D+01
 Coeff:     -0.382D-05 0.595D-03 0.173D-03-0.594D-02-0.120D-01-0.605D-02
 Coeff:      0.656D-01 0.722D-01-0.103D+00-0.984D-01-0.108D-01 0.342D+00
 Coeff:      0.360D+00-0.803D+00-0.605D+00 0.719D+00 0.108D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.25D-08 MaxDP=3.97D-06 DE= 1.82D-12 OVMax= 1.75D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.02D+00  8.30D-01  9.77D-01  9.51D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.43D+00  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00
 E= -2747.58963813656     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 2.09D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=13 EnMin= -2747.58963813666     IErMin=18 ErrMin= 2.09D-09
 ErrMax= 2.09D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 1.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-05 0.176D-03 0.711D-04-0.146D-02-0.325D-02-0.301D-02
 Coeff-Com:  0.124D-01 0.232D-01-0.199D-01-0.275D-01-0.188D-01 0.464D-01
 Coeff-Com:  0.184D+00-0.584D-01-0.298D+00 0.114D-02 0.271D+00 0.892D+00
 Coeff:     -0.174D-05 0.176D-03 0.711D-04-0.146D-02-0.325D-02-0.301D-02
 Coeff:      0.124D-01 0.232D-01-0.199D-01-0.275D-01-0.188D-01 0.464D-01
 Coeff:      0.184D+00-0.584D-01-0.298D+00 0.114D-02 0.271D+00 0.892D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.94D-09 MaxDP=6.88D-07 DE= 1.36D-11 OVMax= 3.05D-07

 Error on total polarization charges =  0.01484
 SCF Done:  E(UBHandHLYP) =  -2747.58963814     A.U. after   18 cycles
            NFock= 18  Conv=0.59D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739172129634D+03 PE=-9.636906565160D+03 EE= 2.585314492112D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:58:44 2021, MaxMem=  4294967296 cpu:      2545.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16036444D+03


 **** Warning!!: The largest beta MO coefficient is  0.16067377D+03

 Leave Link  801 at Thu Jul  1 12:58:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:58:47 2021, MaxMem=  4294967296 cpu:        41.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:58:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     281
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 13:03:07 2021, MaxMem=  4294967296 cpu:      4111.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 6.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.75D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-03 6.22D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-05 8.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-07 4.21D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-09 3.76D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.26D-11 3.07D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.82D-13 1.92D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.40D-15 2.87D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.83D-15 4.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 13:20:14 2021, MaxMem=  4294967296 cpu:     16407.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     281
 Leave Link  701 at Thu Jul  1 13:20:24 2021, MaxMem=  4294967296 cpu:       144.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 13:20:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 13:23:51 2021, MaxMem=  4294967296 cpu:      3311.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.30383787D-01-4.25300619D+00 3.46294651D+00
 Polarizability= 1.83455562D+02-6.53199550D-01 1.47970973D+02
                -4.42152335D-02 2.26804054D+00 1.37306065D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000161591   -0.000189189    0.000183375
      2        6          -0.000260593    0.000331854   -0.000126212
      3        6           0.000393092   -0.000245327    0.000323930
      4        1          -0.000343462    0.000098920   -0.000140044
      5        1          -0.000354801    0.000242511   -0.000242448
      6        1          -0.000061638   -0.000032925   -0.000363258
      7        7           0.000131349    0.000091833    0.000698361
      8        1          -0.000379905   -0.000434920   -0.000338493
      9        1           0.000866692    0.000186774   -0.000621936
     10        1           0.000429722   -0.000068650    0.000325350
     11        8          -0.000206732    0.000217584   -0.000120890
     12        1           0.000416089   -0.000290143    0.000087252
     13        8           0.000610095    0.000248116    0.000197447
     14       29          -0.000334524   -0.000233720   -0.000468880
     15       17          -0.000023480    0.000130891    0.000069340
     16        6           0.000445674   -0.000067998   -0.000070848
     17        6          -0.000288486   -0.000144743   -0.000101120
     18        6           0.000017578   -0.000174153    0.000050951
     19        1           0.000232401   -0.000077031   -0.000145887
     20        1           0.000015741   -0.000175055   -0.000080150
     21        1           0.000018327   -0.000043473    0.000010743
     22        7          -0.000315557    0.000015171    0.001174460
     23        1           0.000238909    0.000401391   -0.000229700
     24        1          -0.000764370   -0.000319574   -0.000189162
     25        1          -0.000174248    0.000313717    0.000456034
     26        8           0.000259092    0.000045166    0.000019121
     27        1          -0.000040440    0.000017263    0.000111415
     28        8          -0.000364934    0.000155713   -0.000468754
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001174460 RMS     0.000319308
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 13:23:52 2021, MaxMem=  4294967296 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001337011 RMS     0.000279648
 Search for a local minimum.
 Step number   7 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27965D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  0  0  0
     Eigenvalues ---   -0.00071  -0.00019   0.00101   0.00214   0.00261
     Eigenvalues ---    0.00276   0.00310   0.00371   0.00743   0.01117
     Eigenvalues ---    0.01270   0.01331   0.01531   0.01774   0.01935
     Eigenvalues ---    0.02444   0.02718   0.02966   0.03468   0.03665
     Eigenvalues ---    0.03954   0.03998   0.04145   0.04705   0.04748
     Eigenvalues ---    0.04757   0.04798   0.04894   0.04929   0.04964
     Eigenvalues ---    0.05187   0.05332   0.05688   0.05843   0.06244
     Eigenvalues ---    0.07759   0.08160   0.08920   0.09387   0.12642
     Eigenvalues ---    0.12811   0.13251   0.13353   0.13434   0.15710
     Eigenvalues ---    0.15986   0.16167   0.17051   0.17591   0.17958
     Eigenvalues ---    0.21116   0.21230   0.23800   0.25227   0.29576
     Eigenvalues ---    0.30200   0.31305   0.31631   0.33370   0.33923
     Eigenvalues ---    0.35872   0.35961   0.36041   0.36154   0.36312
     Eigenvalues ---    0.36583   0.36899   0.37202   0.46867   0.47102
     Eigenvalues ---    0.47848   0.47985   0.50950   0.51524   0.55185
     Eigenvalues ---    0.56124   0.80736   0.82479
 Eigenvalue     1 is  -7.06D-04 should be greater than     0.000000 Eigenvector:
                          D44       D46       D47       D45       D42
   1                   -0.25215  -0.24767  -0.23686  -0.22892  -0.21279
                          D25       D49       D28       D50       D48
   1                   -0.19155  -0.18656  -0.17993  -0.17575  -0.16781
 Eigenvalue     2 is  -1.87D-04 should be greater than     0.000000 Eigenvector:
                          D35       D39       D36       D31       D26
   1                    0.21371   0.19776   0.19531   0.19251  -0.18702
                          D23       D34       D27       D40       D24
   1                   -0.18440   0.18015  -0.17946   0.17936  -0.17685
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.15206478D-04 EMin=-7.05583308D-04
 I=     1 Eig=   -7.06D-04 Dot1= -3.31D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.87D-04 Dot1= -5.81D-05
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  9.12D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -3.18D-05.
 Quintic linear search produced a step of  0.05402.
 Iteration  1 RMS(Cart)=  0.12145295 RMS(Int)=  0.00494562
 Iteration  2 RMS(Cart)=  0.00883866 RMS(Int)=  0.00078162
 Iteration  3 RMS(Cart)=  0.00001925 RMS(Int)=  0.00078149
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00078149
 ITry= 1 IFail=0 DXMaxC= 5.08D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86854  -0.00063  -0.00014   0.00164   0.00333   2.87187
    R2        2.45960   0.00020   0.00011  -0.00006   0.00005   2.45965
    R3        2.30539  -0.00071  -0.00013   0.00042   0.00165   2.30704
    R4        2.87622  -0.00031   0.00026  -0.00220  -0.00195   2.87427
    R5        2.78037  -0.00032  -0.00005  -0.00011   0.00009   2.78046
    R6        2.05684   0.00010  -0.00003   0.00105   0.00102   2.05785
    R7        2.04930  -0.00009   0.00000   0.00068   0.00068   2.04997
    R8        2.05078   0.00035   0.00003  -0.00094  -0.00091   2.04986
    R9        2.05267   0.00001  -0.00020  -0.00029  -0.00049   2.05218
   R10        1.91215   0.00030  -0.00006   0.00097   0.00091   1.91307
   R11        1.90804   0.00028  -0.00001   0.00025   0.00024   1.90828
   R12        3.85175   0.00092  -0.00003  -0.01789  -0.01962   3.83213
   R13        1.81303   0.00033   0.00000   0.00025   0.00025   1.81329
   R14        3.82940   0.00021   0.00080   0.02742   0.02755   3.85695
   R15        4.58919  -0.00007  -0.00114   0.01278   0.01164   4.60083
   R16        3.86609   0.00134  -0.00022   0.01870   0.01956   3.88565
   R17        3.81189   0.00008   0.00033  -0.02323  -0.02203   3.78986
   R18        2.85132  -0.00024   0.00015  -0.00116  -0.00250   2.84882
   R19        2.45412  -0.00026   0.00001  -0.00118  -0.00117   2.45295
   R20        2.31042  -0.00086   0.00004   0.00102   0.00034   2.31077
   R21        2.87612  -0.00050   0.00002   0.00106   0.00108   2.87720
   R22        2.78374   0.00007   0.00011  -0.00076  -0.00123   2.78251
   R23        2.05741  -0.00052   0.00003  -0.00011  -0.00008   2.05733
   R24        2.05259   0.00013   0.00000  -0.00002  -0.00002   2.05256
   R25        2.04947  -0.00015   0.00002   0.00001   0.00003   2.04950
   R26        2.04721   0.00000   0.00000   0.00013   0.00013   2.04734
   R27        1.91216  -0.00038   0.00003   0.00006   0.00009   1.91225
   R28        1.90736   0.00042   0.00004  -0.00020  -0.00016   1.90720
   R29        1.82156  -0.00010   0.00000   0.00014   0.00014   1.82170
    A1        2.09884   0.00020  -0.00010   0.00626   0.00629   2.10513
    A2        2.11169  -0.00021   0.00023  -0.00902  -0.00907   2.10261
    A3        2.07177   0.00000  -0.00013   0.00237   0.00236   2.07413
    A4        2.00784  -0.00034  -0.00019   0.02145   0.02170   2.02954
    A5        1.86494   0.00059   0.00026  -0.00769  -0.00840   1.85654
    A6        1.82490  -0.00027   0.00024  -0.01140  -0.01123   1.81367
    A7        1.98323  -0.00044  -0.00133   0.00608   0.00512   1.98835
    A8        1.90378   0.00055   0.00092  -0.00186  -0.00102   1.90276
    A9        1.86790  -0.00006   0.00026  -0.01008  -0.00986   1.85804
   A10        1.90056  -0.00018  -0.00020  -0.00005  -0.00026   1.90030
   A11        1.95424  -0.00044  -0.00075   0.00749   0.00673   1.96097
   A12        1.94852   0.00001   0.00123  -0.00130  -0.00007   1.94845
   A13        1.89739   0.00014   0.00012  -0.00367  -0.00355   1.89384
   A14        1.85653   0.00034   0.00026  -0.00333  -0.00307   1.85346
   A15        1.90339   0.00018  -0.00062   0.00019  -0.00043   1.90296
   A16        1.92589  -0.00035  -0.00050   0.00431   0.00534   1.93124
   A17        1.91243   0.00000  -0.00013  -0.00131  -0.00011   1.91232
   A18        1.91799  -0.00049   0.00171  -0.02368  -0.02668   1.89131
   A19        1.85394   0.00004  -0.00017   0.00389   0.00289   1.85683
   A20        1.91732   0.00045  -0.00142   0.02500   0.02489   1.94222
   A21        1.93547   0.00037   0.00045  -0.00710  -0.00544   1.93003
   A22        1.98493   0.00043   0.00034  -0.00071  -0.00037   1.98456
   A23        1.99726   0.00032   0.00075  -0.01662  -0.01930   1.97796
   A24        1.40698  -0.00025  -0.00056  -0.00536  -0.00464   1.40234
   A25        1.72174   0.00002   0.00230  -0.06399  -0.06098   1.66076
   A26        1.73176   0.00028  -0.00085   0.01816   0.01631   1.74807
   A27        2.79835  -0.00019  -0.00311   0.07443   0.07046   2.86881
   A28        1.74403   0.00003  -0.00076   0.00434   0.00315   1.74718
   A29        2.74222   0.00024  -0.00043  -0.03304  -0.03319   2.70903
   A30        1.59707   0.00009  -0.00022   0.00837   0.01220   1.60927
   A31        1.79239  -0.00028   0.00126   0.03009   0.03148   1.82387
   A32        1.75328   0.00015   0.00079  -0.01463  -0.01328   1.74001
   A33        1.41550  -0.00010   0.00024  -0.00195  -0.00398   1.41152
   A34        2.00995  -0.00008  -0.00010  -0.00008   0.00028   2.01023
   A35        2.13307   0.00025   0.00013   0.00033  -0.00045   2.13262
   A36        2.13953  -0.00017  -0.00003  -0.00038   0.00003   2.13957
   A37        1.98366  -0.00037   0.00004  -0.00067  -0.00033   1.98332
   A38        1.87528   0.00025   0.00009  -0.00034  -0.00101   1.87428
   A39        1.82583   0.00005  -0.00008   0.00025   0.00034   1.82617
   A40        1.98199   0.00000  -0.00001   0.00371   0.00401   1.98600
   A41        1.90732   0.00011  -0.00014  -0.00255  -0.00288   1.90444
   A42        1.88080  -0.00004   0.00011  -0.00067  -0.00042   1.88039
   A43        1.94003  -0.00034   0.00016   0.00274   0.00290   1.94294
   A44        1.90512  -0.00003  -0.00007  -0.00089  -0.00096   1.90415
   A45        1.92911   0.00001  -0.00005  -0.00112  -0.00116   1.92795
   A46        1.89777   0.00021   0.00005  -0.00044  -0.00039   1.89738
   A47        1.89654   0.00014  -0.00006  -0.00010  -0.00016   1.89638
   A48        1.89446   0.00003  -0.00004  -0.00024  -0.00028   1.89418
   A49        1.94084  -0.00055  -0.00006  -0.00560  -0.00410   1.93673
   A50        1.90681   0.00042  -0.00013  -0.00572  -0.00627   1.90053
   A51        1.92461   0.00039  -0.00003   0.01016   0.00964   1.93425
   A52        1.92224  -0.00035   0.00001   0.00241   0.00187   1.92410
   A53        1.91376   0.00026   0.00023  -0.00095  -0.00117   1.91259
   A54        1.85364  -0.00015  -0.00004   0.00001   0.00026   1.85391
   A55        1.93723   0.00000  -0.00002   0.00142   0.00140   1.93863
   A56        2.00075   0.00015  -0.00026   0.00536   0.00671   2.00746
    D1        0.63336   0.00030   0.00689  -0.08296  -0.07618   0.55718
    D2        2.85242  -0.00006   0.00519  -0.06542  -0.06015   2.79227
    D3       -1.45421  -0.00001   0.00569  -0.08495  -0.07936  -1.53357
    D4       -2.55406   0.00027   0.00687  -0.09300  -0.08602  -2.64009
    D5       -0.33501  -0.00010   0.00517  -0.07547  -0.06999  -0.40500
    D6        1.64155  -0.00004   0.00568  -0.09499  -0.08920   1.55235
    D7       -0.08293   0.00025   0.00355  -0.00016   0.00346  -0.07947
    D8        3.10346   0.00029   0.00356   0.00995   0.01344   3.11690
    D9        0.00052  -0.00013  -0.00283  -0.00693  -0.01022  -0.00969
   D10        3.09698  -0.00015  -0.00285  -0.01671  -0.01978   3.07720
   D11        3.09232  -0.00004  -0.00080   0.04282   0.04189   3.13421
   D12        0.99363   0.00019  -0.00033   0.04271   0.04225   1.03588
   D13       -1.14622   0.00027   0.00011   0.03795   0.03793  -1.10829
   D14        0.93473  -0.00018   0.00016   0.03036   0.03063   0.96536
   D15       -1.16396   0.00005   0.00063   0.03025   0.03099  -1.13297
   D16        2.97938   0.00013   0.00107   0.02548   0.02666   3.00604
   D17       -1.14751  -0.00021   0.00002   0.04051   0.04055  -1.10696
   D18        3.03698   0.00002   0.00049   0.04040   0.04090   3.07789
   D19        0.89714   0.00010   0.00093   0.03563   0.03658   0.93372
   D20       -1.63315   0.00005  -0.00330   0.09830   0.09520  -1.53796
   D21        2.61461   0.00020  -0.00273   0.09183   0.08860   2.70321
   D22        0.48379   0.00006  -0.00427   0.11682   0.11213   0.59592
   D23        0.60039  -0.00026  -0.00433   0.12474   0.12080   0.72118
   D24       -1.43504  -0.00010  -0.00375   0.11827   0.11420  -1.32084
   D25        2.71732  -0.00024  -0.00530   0.14327   0.13773   2.85506
   D26        2.70298   0.00013  -0.00381   0.11921   0.11586   2.81884
   D27        0.66755   0.00028  -0.00323   0.11274   0.10926   0.77682
   D28       -1.46327   0.00014  -0.00477   0.13774   0.13279  -1.33047
   D29       -0.40305   0.00009   0.00263  -0.09810  -0.09524  -0.49829
   D30        1.31991   0.00009   0.00147  -0.08516  -0.08330   1.23661
   D31       -3.13988  -0.00014   0.00310  -0.06372  -0.06088   3.08242
   D32       -1.58037   0.00030   0.00061  -0.00900  -0.00723  -1.58760
   D33        1.71902  -0.00037   0.00222  -0.09188  -0.09015   1.62887
   D34       -2.84120  -0.00037   0.00106  -0.07893  -0.07821  -2.91941
   D35       -1.01781  -0.00059   0.00269  -0.05750  -0.05579  -1.07360
   D36        0.54170  -0.00016   0.00020  -0.00278  -0.00214   0.53956
   D37       -2.52012   0.00018   0.00141  -0.07602  -0.07445  -2.59456
   D38       -0.79715   0.00018   0.00025  -0.06307  -0.06250  -0.85966
   D39        1.02624  -0.00005   0.00188  -0.04164  -0.04008   0.98615
   D40        2.58575   0.00039  -0.00061   0.01308   0.01356   2.59931
   D41        0.23167   0.00010  -0.00008   0.06146   0.06203   0.29370
   D42       -1.46526   0.00013  -0.00245   0.12853   0.12587  -1.33939
   D43        1.82859   0.00020  -0.00362   0.09892   0.09434   1.92293
   D44        3.05709  -0.00005  -0.00316   0.14161   0.13691  -3.08919
   D45        3.07657  -0.00031  -0.00359   0.08835   0.08409  -3.12252
   D46        0.95119   0.00020  -0.00348   0.09282   0.08857   1.03976
   D47       -1.07982  -0.00009  -0.00335   0.09033   0.08644  -0.99338
   D48        1.54598  -0.00034  -0.00002   0.06142   0.06218   1.60816
   D49       -0.57941   0.00017   0.00008   0.06589   0.06667  -0.51274
   D50       -2.61042  -0.00012   0.00022   0.06340   0.06453  -2.54588
   D51       -1.44187  -0.00028  -0.00114   0.03245   0.03121  -1.41065
   D52        2.71593   0.00024  -0.00103   0.03692   0.03570   2.75163
   D53        0.68493  -0.00006  -0.00089   0.03443   0.03356   0.71849
   D54        0.28255  -0.00011  -0.00044   0.01324   0.01263   0.29518
   D55       -1.84283   0.00041  -0.00033   0.01771   0.01712  -1.82572
   D56        2.40935   0.00011  -0.00020   0.01522   0.01498   2.42433
   D57       -1.78614  -0.00048   0.00278  -0.07844  -0.07653  -1.86267
   D58       -2.93314  -0.00020   0.00111   0.00502   0.00625  -2.92689
   D59        1.59807  -0.00026   0.00187  -0.00012   0.00164   1.59971
   D60       -0.17135   0.00006   0.00064  -0.03242  -0.03163  -0.20298
   D61       -0.75351   0.00003   0.00030  -0.03151  -0.03119  -0.78469
   D62       -2.96165   0.00009   0.00021  -0.03561  -0.03540  -2.99706
   D63        1.32566   0.00000   0.00009  -0.03482  -0.03466   1.29100
   D64        2.42550   0.00011   0.00042  -0.02767  -0.02721   2.39829
   D65        0.21736   0.00018   0.00033  -0.03177  -0.03143   0.18593
   D66       -1.77852   0.00009   0.00021  -0.03098  -0.03068  -1.80920
   D67       -3.08847   0.00007  -0.00003   0.01587   0.01587  -3.07260
   D68        0.01555  -0.00001  -0.00015   0.01203   0.01186   0.02741
   D69        0.01748  -0.00010  -0.00074   0.04617   0.04549   0.06297
   D70       -3.08391   0.00000  -0.00061   0.05029   0.04976  -3.03416
   D71       -1.08484  -0.00002   0.00045   0.00340   0.00412  -1.08072
   D72        3.10511  -0.00005   0.00033   0.00282   0.00341   3.10853
   D73        1.02269  -0.00007   0.00045   0.00435   0.00506   1.02775
   D74        1.06602   0.00003   0.00059   0.00540   0.00573   1.07176
   D75       -1.02722   0.00000   0.00047   0.00482   0.00503  -1.02218
   D76       -3.10964  -0.00002   0.00059   0.00635   0.00668  -3.10296
   D77       -3.11684   0.00006   0.00062   0.00519   0.00580  -3.11104
   D78        1.07311   0.00003   0.00050   0.00460   0.00510   1.07820
   D79       -1.00931   0.00001   0.00062   0.00613   0.00675  -1.00257
   D80       -0.33026   0.00004   0.00023   0.00399   0.00421  -0.32605
   D81        1.78612  -0.00003   0.00004  -0.00532  -0.00515   1.78097
   D82       -2.46335  -0.00027   0.00014  -0.00446  -0.00442  -2.46778
   D83       -2.53939   0.00032   0.00012   0.00247   0.00255  -2.53684
   D84       -0.42301   0.00025  -0.00007  -0.00684  -0.00680  -0.42981
   D85        1.61071   0.00001   0.00003  -0.00597  -0.00608   1.60463
   D86        1.62855   0.00020   0.00023   0.00380   0.00393   1.63248
   D87       -2.53826   0.00013   0.00004  -0.00551  -0.00543  -2.54369
   D88       -0.50454  -0.00010   0.00014  -0.00465  -0.00470  -0.50925
         Item               Value     Threshold  Converged?
 Maximum Force            0.001337     0.000450     NO 
 RMS     Force            0.000280     0.000300     YES
 Maximum Displacement     0.508030     0.001800     NO 
 RMS     Displacement     0.122094     0.001200     NO 
 Predicted change in Energy=-1.828121D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 13:23:52 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.733625   -0.211366   -1.077829
      2          6           0        2.875488    0.243983    0.365123
      3          6           0        4.115708    1.060389    0.694934
      4          1           0        4.091680    1.326072    1.746421
      5          1           0        4.176798    1.972284    0.110655
      6          1           0        5.024750    0.484556    0.548715
      7          7           0        1.611599    0.910691    0.715793
      8          1           0        2.901488   -0.685600    0.931737
      9          1           0        1.648113    1.893693    0.476564
     10          1           0        1.471259    0.865604    1.714796
     11          8           0        3.786307   -0.479601   -1.794801
     12          1           0        4.614951   -0.294596   -1.347745
     13          8           0        1.628417   -0.387298   -1.565679
     14         29           0        0.101849   -0.028506   -0.259318
     15         17           0        0.202816   -2.057005    1.083270
     16          6           0       -2.432831   -0.299092   -1.305161
     17          6           0       -2.772794    0.481217   -0.060898
     18          6           0       -3.836028    1.548541   -0.281158
     19          1           0       -3.503350    2.295874   -0.995711
     20          1           0       -4.047123    2.039282    0.662698
     21          1           0       -4.751592    1.100934   -0.648801
     22          7           0       -1.511003    1.004357    0.488914
     23          1           0       -3.154328   -0.263787    0.635275
     24          1           0       -1.408193    1.984262    0.258273
     25          1           0       -1.533955    0.952807    1.496582
     26          8           0       -3.451989   -0.688953   -2.008187
     27          1           0       -3.171559   -1.232390   -2.753394
     28          8           0       -1.280822   -0.581153   -1.602769
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519730   0.000000
     3  C    2.582674   1.521000   0.000000
     4  H    3.490619   2.134953   1.084800   0.000000
     5  H    2.874643   2.178345   1.084741   1.760842   0.000000
     6  H    2.894686   2.170463   1.085965   1.735876   1.767555
     7  N    2.394793   1.471355   2.508666   2.717635   2.841376
     8  H    2.071577   1.088968   2.139833   2.475297   3.060219
     9  H    2.832975   2.059225   2.613638   2.811717   2.556231
    10  H    3.248412   2.044477   2.840980   2.660758   3.334359
    11  O    1.301591   2.453250   2.945989   3.986723   3.129694
    12  H    1.902412   2.499943   2.501553   3.531889   2.730870
    13  O    1.220833   2.383631   3.659615   4.469150   3.856419
    14  Cu   2.762181   2.856090   4.267008   4.666543   4.554696
    15  Cl   3.805486   3.599090   5.017935   5.196945   5.742271
    16  C    5.172199   5.591335   6.980826   7.383939   7.130981
    17  C    5.642204   5.669290   6.954004   7.148509   7.109820
    18  C    6.847795   6.867604   8.026278   8.185910   8.033583
    19  H    6.722563   6.837521   7.901566   8.132914   7.766173
    20  H    7.353461   7.157806   8.221379   8.241556   8.242701
    21  H    7.611482   7.741754   8.968627   9.164673   9.002899
    22  N    4.685033   4.453627   5.630760   5.751076   5.781959
    23  H    6.132329   6.057185   7.389887   7.501129   7.682490
    24  H    4.874484   4.624922   5.617623   5.735538   5.586954
    25  H    5.118118   4.607149   5.707268   5.643538   5.964297
    26  O    6.273393   6.822017   8.224177   8.663968   8.352847
    27  H    6.222636   6.962154   8.381650   8.919008   8.512994
    28  O    4.065475   4.672083   6.090701   6.611986   6.264302
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.443705   0.000000
     8  H    2.454427   2.063636   0.000000
     9  H    3.659583   1.012351   2.903598   0.000000
    10  H    3.759287   1.009819   2.250549   1.619093   0.000000
    11  O    2.820534   3.600743   2.873908   3.919630   4.414328
    12  H    2.090832   3.838103   2.878346   4.113252   4.539605
    13  O    4.094615   2.624914   2.819003   3.061709   3.515107
    14  Cu   5.015088   2.027876   3.112614   2.574355   2.563561
    15  Cl   5.476890   3.305591   3.030931   4.250292   3.247986
    16  C    7.724408   4.680304   5.797246   4.963562   5.071349
    17  C    7.821338   4.473320   5.877437   4.672084   4.616582
    18  C    8.962931   5.574711   7.201154   5.546987   5.711176
    19  H    8.854073   5.568723   7.322991   5.372794   5.842881
    20  H    9.204838   5.770413   7.468639   5.700136   5.739074
    21  H    9.868679   6.510646   8.016198   6.546078   6.660769
    22  N    6.556663   3.132234   4.745748   3.281933   3.227371
    23  H    8.213697   4.909169   6.077724   5.267195   4.882310
    24  H    6.611824   3.237440   5.114202   3.065429   3.415274
    25  H    6.643367   3.241283   4.761994   3.471493   3.014388
    26  O    8.931403   5.968153   7.000702   6.233384   6.365188
    27  H    9.001739   6.285432   7.124680   6.590467   6.776581
    28  O    6.747211   3.995926   4.891456   4.362012   4.546789
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959550   0.000000
    13  O    2.171982   2.995909   0.000000
    14  Cu   4.017017   4.650115   2.041010   0.000000
    15  Cl   4.859311   5.336933   3.440521   2.434655   0.000000
    16  C    6.240994   7.047912   4.070551   2.755287   3.967556
    17  C    6.852109   7.539007   4.731738   2.926219   4.075039
    18  C    8.031467   8.715148   5.937813   4.241984   5.583358
    19  H    7.840976   8.528850   5.818876   4.352295   6.083205
    20  H    8.587590   9.193497   6.562447   4.726503   5.917637
    21  H    8.758261   9.495691   6.615136   4.998322   6.125260
    22  N    5.956423   6.525941   4.001752   2.056198   3.558423
    23  H    7.356919   8.018417   5.266318   3.385017   3.832329
    24  H    6.104798   6.637073   4.262874   2.568921   4.428070
    25  H    6.417958   6.888778   4.601513   2.592685   3.499453
    26  O    7.244466   8.103531   5.108555   4.015531   4.978581
    27  H    7.063815   7.967750   5.016434   4.287767   5.175556
    28  O    5.071783   5.908239   2.915927   2.005507   3.405015
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507530   0.000000
    18  C    2.535999   1.522551   0.000000
    19  H    2.824113   2.168079   1.086170   0.000000
    20  H    3.456357   2.138942   1.084551   1.764043   0.000000
    21  H    2.787029   2.155301   1.083408   1.762480   1.759774
    22  N    2.401552   1.472442   2.508962   2.800281   2.744663
    23  H    2.070530   1.088695   2.142217   3.055125   2.470215
    24  H    2.950917   2.055030   2.524920   2.461557   2.670307
    25  H    3.197655   2.045205   2.968972   3.448749   2.862133
    26  O    1.298044   2.371189   2.852454   3.152290   3.864075
    27  H    1.874605   3.216364   3.779822   3.955778   4.810420
    28  O    1.222806   2.394154   3.579292   3.685842   4.432995
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.435861   0.000000
    23  H    2.462227   2.080896   0.000000
    24  H    3.575104   1.011918   2.871383   0.000000
    25  H    3.870116   1.009247   2.201717   1.616517   0.000000
    26  O    2.596265   3.587511   2.693930   4.057094   4.319448
    27  H    3.517132   4.274699   3.524424   4.746203   5.051646
    28  O    3.973124   2.634761   2.935913   3.171916   3.467432
                   26         27         28
    26  O    0.000000
    27  H    0.964002   0.000000
    28  O    2.211323   2.307148   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.16D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.523838    0.815520    0.580818
      2          6           0        2.782075   -0.571823    0.016751
      3          6           0        4.026990   -1.283868    0.523326
      4          1           0        4.089862   -2.258970    0.052142
      5          1           0        4.014567   -1.421471    1.599233
      6          1           0        4.932867   -0.753783    0.244550
      7          7           0        1.538794   -1.335169    0.207644
      8          1           0        2.880077   -0.404766   -1.054855
      9          1           0        1.530761   -1.783285    1.115379
     10          1           0        1.488538   -2.076293   -0.476420
     11          8           0        3.514965    1.590965    0.913221
     12          1           0        4.375326    1.174142    0.830923
     13          8           0        1.384251    1.243103    0.675408
     14         29           0       -0.028737   -0.065567   -0.000289
     15         17           0        0.238559    0.220259   -2.403287
     16          6           0       -2.638941    0.773783    0.271614
     17          6           0       -2.885767   -0.696357    0.047090
     18          6           0       -3.989236   -1.271080    0.924707
     19          1           0       -3.738859   -1.189011    1.978434
     20          1           0       -4.127487   -2.318698    0.680504
     21          1           0       -4.922920   -0.750442    0.748803
     22          7           0       -1.592971   -1.386488    0.190211
     23          1           0       -3.186477   -0.768461   -0.996764
     24          1           0       -1.534153   -1.835680    1.095057
     25          1           0       -1.525414   -2.123894   -0.495535
     26          8           0       -3.706834    1.507876    0.346655
     27          1           0       -3.480711    2.441386    0.428674
     28          8           0       -1.511458    1.243158    0.332630
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9331802      0.2930802      0.2887784
 Leave Link  202 at Thu Jul  1 13:23:52 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.6943380637 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2201
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.56D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    296.852 Ang**2
 GePol: Cavity volume                                =    305.771 Ang**3
 Leave Link  301 at Thu Jul  1 13:23:52 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.15D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 13:23:54 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 13:23:54 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997191    0.074702    0.005395    0.000211 Ang=   8.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05051671733    
 Leave Link  401 at Thu Jul  1 13:24:00 2021, MaxMem=  4294967296 cpu:        79.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14533203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2198.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1833    200.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2198.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.59D-11 for   1620   1590.
 E= -2747.55174058539    
 DIIS: error= 5.03D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55174058539     IErMin= 1 ErrMin= 5.03D-03
 ErrMax= 5.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01
 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.446 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.24D-03 MaxDP=3.11D-01              OVMax= 3.30D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.15D-03    CP:  1.01D+00
 E= -2747.58783158270     Delta-E=       -0.036090997312 Rises=F Damp=F
 DIIS: error= 9.18D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58783158270     IErMin= 2 ErrMin= 9.18D-04
 ErrMax= 9.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 1.21D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03
 Coeff-Com: -0.992D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.983D-01 0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.29D-04 MaxDP=3.14D-02 DE=-3.61D-02 OVMax= 8.15D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.18D-04    CP:  1.01D+00  1.08D+00
 E= -2747.58923337049     Delta-E=       -0.001401787792 Rises=F Damp=F
 DIIS: error= 2.61D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58923337049     IErMin= 3 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-04 BMatP= 2.64D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
 Coeff-Com: -0.329D-01 0.247D+00 0.786D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.328D-01 0.246D+00 0.786D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.84D-04 MaxDP=3.52D-02 DE=-1.40D-03 OVMax= 2.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.50D-04    CP:  1.01D+00  1.10D+00  7.61D-01
 E= -2747.58931216651     Delta-E=       -0.000078796013 Rises=F Damp=F
 DIIS: error= 2.72D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58931216651     IErMin= 3 ErrMin= 2.61D-04
 ErrMax= 2.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 4.05D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
 Coeff-Com:  0.169D-03-0.688D-01 0.433D+00 0.635D+00
 Coeff-En:   0.000D+00 0.000D+00 0.287D-01 0.971D+00
 Coeff:      0.169D-03-0.686D-01 0.432D+00 0.636D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=2.31D-02 DE=-7.88D-05 OVMax= 1.70D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.08D-05    CP:  1.01D+00  1.09D+00  9.59D-01  6.25D-01
 E= -2747.58935861582     Delta-E=       -0.000046449316 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58935861582     IErMin= 5 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 2.28D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com:  0.203D-02-0.462D-01 0.147D+00 0.280D+00 0.617D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.202D-02-0.462D-01 0.147D+00 0.280D+00 0.617D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.91D-05 MaxDP=7.99D-03 DE=-4.64D-05 OVMax= 1.21D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.49D-05    CP:  1.01D+00  1.09D+00  9.55D-01  7.47D-01  8.33D-01
 E= -2747.58936727804     Delta-E=       -0.000008662223 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58936727804     IErMin= 6 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-06 BMatP= 1.69D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com:  0.667D-03 0.494D-03-0.561D-01-0.623D-01 0.226D+00 0.891D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.667D-03 0.493D-03-0.561D-01-0.622D-01 0.226D+00 0.891D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.56D-05 MaxDP=5.13D-03 DE=-8.66D-06 OVMax= 1.84D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  1.01D+00  1.09D+00  9.78D-01  7.33D-01  1.16D+00
                    CP:  1.37D+00
 E= -2747.58937715101     Delta-E=       -0.000009872962 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58937715101     IErMin= 7 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 6.67D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.583D-03 0.171D-01-0.643D-01-0.112D+00-0.172D+00 0.192D+00
 Coeff-Com:  0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.583D-03 0.170D-01-0.642D-01-0.112D+00-0.172D+00 0.191D+00
 Coeff:      0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=5.37D-03 DE=-9.87D-06 OVMax= 2.41D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.01D+00  1.09D+00  9.76D-01  7.77D-01  1.42D+00
                    CP:  2.18D+00  1.88D+00
 E= -2747.58938841278     Delta-E=       -0.000011261773 Rises=F Damp=F
 DIIS: error= 9.87D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58938841278     IErMin= 8 ErrMin= 9.87D-05
 ErrMax= 9.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 4.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-03 0.668D-02 0.239D-01 0.976D-02-0.253D+00-0.706D+00
 Coeff-Com:  0.432D+00 0.149D+01
 Coeff:     -0.819D-03 0.668D-02 0.239D-01 0.976D-02-0.253D+00-0.706D+00
 Coeff:      0.432D+00 0.149D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.42D-05 MaxDP=9.23D-03 DE=-1.13D-05 OVMax= 4.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.17D-05    CP:  1.01D+00  1.08D+00  9.92D-01  8.03D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00
 E= -2747.58940435806     Delta-E=       -0.000015945283 Rises=F Damp=F
 DIIS: error= 7.57D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58940435806     IErMin= 9 ErrMin= 7.57D-05
 ErrMax= 7.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 3.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-03-0.240D-01 0.121D+00 0.189D+00 0.126D+00-0.814D+00
 Coeff-Com: -0.162D+01 0.100D+01 0.202D+01
 Coeff:      0.383D-03-0.240D-01 0.121D+00 0.189D+00 0.126D+00-0.814D+00
 Coeff:     -0.162D+01 0.100D+01 0.202D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=2.04D-02 DE=-1.59D-05 OVMax= 9.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.54D-05    CP:  1.01D+00  1.08D+00  1.01D+00  8.93D-01  2.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58942534473     Delta-E=       -0.000020986671 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58942534473     IErMin=10 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.537D-03-0.144D-01 0.473D-01 0.861D-01 0.154D+00-0.837D-01
 Coeff-Com: -0.966D+00-0.959D-01 0.955D+00 0.917D+00
 Coeff:      0.537D-03-0.144D-01 0.473D-01 0.861D-01 0.154D+00-0.837D-01
 Coeff:     -0.966D+00-0.959D-01 0.955D+00 0.917D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.87D-05 MaxDP=8.68D-03 DE=-2.10D-05 OVMax= 3.86D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  1.01D+00  1.07D+00  1.02D+00  9.37D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2747.58942821959     Delta-E=       -0.000002874856 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58942821959     IErMin=11 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-08 BMatP= 5.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-04 0.539D-03-0.867D-02-0.120D-01 0.162D-01 0.117D+00
 Coeff-Com:  0.413D-01-0.197D+00-0.107D+00 0.222D+00 0.927D+00
 Coeff:      0.594D-04 0.539D-03-0.867D-02-0.120D-01 0.162D-01 0.117D+00
 Coeff:      0.413D-01-0.197D+00-0.107D+00 0.222D+00 0.927D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.69D-03 DE=-2.87D-06 OVMax= 7.25D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.24D-06    CP:  1.01D+00  1.07D+00  1.02D+00  9.39D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.26D+00
 E= -2747.58942836527     Delta-E=       -0.000000145685 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58942836527     IErMin=12 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 6.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-04 0.199D-02-0.777D-02-0.149D-01-0.101D-01 0.247D-01
 Coeff-Com:  0.150D+00-0.503D-01-0.143D+00-0.766D-01 0.273D+00 0.853D+00
 Coeff:     -0.534D-04 0.199D-02-0.777D-02-0.149D-01-0.101D-01 0.247D-01
 Coeff:      0.150D+00-0.503D-01-0.143D+00-0.766D-01 0.273D+00 0.853D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.36D-06 MaxDP=8.81D-04 DE=-1.46D-07 OVMax= 1.94D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.01D+00  1.07D+00  1.02D+00  9.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.35D+00  1.48D+00
 E= -2747.58942838492     Delta-E=       -0.000000019643 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58942838492     IErMin=13 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-04 0.208D-03 0.276D-03-0.707D-03-0.993D-03-0.204D-01
 Coeff-Com:  0.231D-01 0.149D-01-0.366D-02-0.478D-01-0.736D-01 0.242D+00
 Coeff-Com:  0.867D+00
 Coeff:     -0.170D-04 0.208D-03 0.276D-03-0.707D-03-0.993D-03-0.204D-01
 Coeff:      0.231D-01 0.149D-01-0.366D-02-0.478D-01-0.736D-01 0.242D+00
 Coeff:      0.867D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=2.35D-04 DE=-1.96D-08 OVMax= 6.42D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.89D-07    CP:  1.01D+00  1.07D+00  1.03D+00  9.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.38D+00  1.61D+00  1.19D+00
 E= -2747.58942839278     Delta-E=       -0.000000007861 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58942839278     IErMin=14 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 5.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.432D-03 0.154D-02 0.310D-02 0.230D-02-0.350D-02
 Coeff-Com: -0.317D-01 0.880D-02 0.279D-01 0.212D-01-0.485D-01-0.206D+00
 Coeff-Com: -0.399D-01 0.127D+01
 Coeff:      0.127D-04-0.432D-03 0.154D-02 0.310D-02 0.230D-02-0.350D-02
 Coeff:     -0.317D-01 0.880D-02 0.279D-01 0.212D-01-0.485D-01-0.206D+00
 Coeff:     -0.399D-01 0.127D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.61D-04 DE=-7.86D-09 OVMax= 5.77D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.88D-07    CP:  1.01D+00  1.07D+00  1.03D+00  9.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.39D+00  1.66D+00  1.32D+00  2.28D+00
 E= -2747.58942840041     Delta-E=       -0.000000007635 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58942840041     IErMin=15 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 3.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.840D-05-0.554D-04-0.472D-03-0.644D-04-0.333D-03 0.167D-01
 Coeff-Com: -0.126D-01-0.919D-02-0.313D-02 0.329D-01 0.437D-01-0.214D+00
 Coeff-Com: -0.728D+00 0.215D+00 0.166D+01
 Coeff:      0.840D-05-0.554D-04-0.472D-03-0.644D-04-0.333D-03 0.167D-01
 Coeff:     -0.126D-01-0.919D-02-0.313D-02 0.329D-01 0.437D-01-0.214D+00
 Coeff:     -0.728D+00 0.215D+00 0.166D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=2.93D-04 DE=-7.64D-09 OVMax= 1.08D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.01D+00  1.07D+00  1.03D+00  9.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.40D+00  1.79D+00  1.80D+00  3.00D+00  2.48D+00
 E= -2747.58942841089     Delta-E=       -0.000000010473 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58942841089     IErMin=16 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-05 0.381D-03-0.181D-02-0.304D-02-0.256D-02 0.160D-01
 Coeff-Com:  0.204D-01-0.142D-01-0.294D-01 0.380D-02 0.748D-01 0.415D-01
 Coeff-Com: -0.505D+00-0.104D+01 0.123D+01 0.121D+01
 Coeff:     -0.656D-05 0.381D-03-0.181D-02-0.304D-02-0.256D-02 0.160D-01
 Coeff:      0.204D-01-0.142D-01-0.294D-01 0.380D-02 0.748D-01 0.415D-01
 Coeff:     -0.505D+00-0.104D+01 0.123D+01 0.121D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=3.51D-04 DE=-1.05D-08 OVMax= 1.31D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.66D-07    CP:  1.01D+00  1.07D+00  1.03D+00  9.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.42D+00  1.87D+00  2.36D+00  3.00D+00  3.00D+00
                    CP:  2.71D+00
 E= -2747.58942841793     Delta-E=       -0.000000007041 Rises=F Damp=F
 DIIS: error= 6.52D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58942841793     IErMin=17 ErrMin= 6.52D-07
 ErrMax= 6.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 1.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.479D-05 0.141D-03-0.451D-03-0.904D-03-0.848D-03-0.541D-03
 Coeff-Com:  0.104D-01-0.103D-02-0.892D-02-0.108D-01 0.134D-01 0.121D+00
 Coeff-Com:  0.164D+00-0.468D+00-0.350D+00 0.387D+00 0.115D+01
 Coeff:     -0.479D-05 0.141D-03-0.451D-03-0.904D-03-0.848D-03-0.541D-03
 Coeff:      0.104D-01-0.103D-02-0.892D-02-0.108D-01 0.134D-01 0.121D+00
 Coeff:      0.164D+00-0.468D+00-0.350D+00 0.387D+00 0.115D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=1.91D-04 DE=-7.04D-09 OVMax= 7.16D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.13D-07    CP:  1.01D+00  1.07D+00  1.03D+00  9.35D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.42D+00  1.85D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00
 E= -2747.58942841936     Delta-E=       -0.000000001432 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58942841936     IErMin=18 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-11 BMatP= 3.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-06-0.350D-04 0.181D-03 0.361D-03-0.290D-04-0.180D-02
 Coeff-Com: -0.216D-02 0.250D-02 0.251D-02-0.227D-02-0.838D-02 0.211D-01
 Coeff-Com:  0.115D+00 0.666D-01-0.276D+00-0.117D+00 0.247D+00 0.953D+00
 Coeff:      0.253D-06-0.350D-04 0.181D-03 0.361D-03-0.290D-04-0.180D-02
 Coeff:     -0.216D-02 0.250D-02 0.251D-02-0.227D-02-0.838D-02 0.211D-01
 Coeff:      0.115D+00 0.666D-01-0.276D+00-0.117D+00 0.247D+00 0.953D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.11D-07 MaxDP=5.68D-05 DE=-1.43D-09 OVMax= 1.49D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.01D+00  1.07D+00  1.03D+00  9.35D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.42D+00  1.83D+00  2.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.81D+00  1.31D+00
 E= -2747.58942841943     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 5.23D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58942841943     IErMin=19 ErrMin= 5.23D-08
 ErrMax= 5.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.600D-06-0.266D-04 0.106D-03 0.230D-03-0.791D-04 0.107D-05
 Coeff-Com: -0.238D-02 0.132D-02 0.164D-02 0.106D-02-0.559D-02-0.179D-01
 Coeff-Com: -0.996D-02 0.107D+00 0.173D-01-0.103D+00-0.192D+00 0.214D+00
 Coeff-Com:  0.988D+00
 Coeff:      0.600D-06-0.266D-04 0.106D-03 0.230D-03-0.791D-04 0.107D-05
 Coeff:     -0.238D-02 0.132D-02 0.164D-02 0.106D-02-0.559D-02-0.179D-01
 Coeff:     -0.996D-02 0.107D+00 0.173D-01-0.103D+00-0.192D+00 0.214D+00
 Coeff:      0.988D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=2.56D-05 DE=-6.55D-11 OVMax= 3.61D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.01D+00  1.07D+00  1.03D+00  9.35D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.42D+00  1.82D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00  1.41D+00  1.55D+00
 E= -2747.58942841938     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 2.94D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58942841943     IErMin=20 ErrMin= 2.94D-08
 ErrMax= 2.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-06-0.267D-05 0.827D-05 0.171D-04-0.369D-04 0.231D-03
 Coeff-Com: -0.411D-03 0.148D-03 0.130D-03 0.548D-03-0.854D-03-0.862D-02
 Coeff-Com: -0.200D-01 0.237D-01 0.455D-01-0.145D-01-0.944D-01-0.699D-01
 Coeff-Com:  0.317D+00 0.822D+00
 Coeff:      0.127D-06-0.267D-05 0.827D-05 0.171D-04-0.369D-04 0.231D-03
 Coeff:     -0.411D-03 0.148D-03 0.130D-03 0.548D-03-0.854D-03-0.862D-02
 Coeff:     -0.200D-01 0.237D-01 0.455D-01-0.145D-01-0.944D-01-0.699D-01
 Coeff:      0.317D+00 0.822D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.41D-08 MaxDP=2.09D-06 DE= 4.18D-11 OVMax= 6.70D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58942841941     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58942841943     IErMin=20 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-13 BMatP= 1.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-05-0.214D-04-0.505D-04 0.398D-04 0.236D-04 0.479D-03
 Coeff-Com: -0.345D-03-0.312D-03-0.931D-04 0.125D-02 0.228D-02-0.224D-02
 Coeff-Com: -0.207D-01 0.589D-02 0.214D-01 0.263D-01-0.634D-01-0.172D+00
 Coeff-Com:  0.164D+00 0.104D+01
 Coeff:      0.461D-05-0.214D-04-0.505D-04 0.398D-04 0.236D-04 0.479D-03
 Coeff:     -0.345D-03-0.312D-03-0.931D-04 0.125D-02 0.228D-02-0.224D-02
 Coeff:     -0.207D-01 0.589D-02 0.214D-01 0.263D-01-0.634D-01-0.172D+00
 Coeff:      0.164D+00 0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=2.94D-06 DE=-3.09D-11 OVMax= 3.73D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00
 E= -2747.58942841945     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 8.26D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58942841945     IErMin=20 ErrMin= 8.26D-09
 ErrMax= 8.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 4.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-06-0.201D-05 0.277D-04-0.762D-04 0.876D-04-0.815D-04
 Coeff-Com:  0.125D-04-0.942D-04 0.343D-03 0.228D-02 0.523D-02-0.768D-02
 Coeff-Com: -0.117D-01 0.541D-02 0.273D-01 0.106D-01-0.100D+00-0.194D+00
 Coeff-Com:  0.126D+00 0.114D+01
 Coeff:     -0.441D-06-0.201D-05 0.277D-04-0.762D-04 0.876D-04-0.815D-04
 Coeff:      0.125D-04-0.942D-04 0.343D-03 0.228D-02 0.523D-02-0.768D-02
 Coeff:     -0.117D-01 0.541D-02 0.273D-01 0.106D-01-0.100D+00-0.194D+00
 Coeff:      0.126D+00 0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.78D-06 DE=-3.91D-11 OVMax= 2.34D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.16D-09    CP:  1.00D+00  1.32D+00
 E= -2747.58942841949     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 5.88D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58942841949     IErMin=20 ErrMin= 5.88D-09
 ErrMax= 5.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-14 BMatP= 1.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-05-0.203D-04 0.196D-04-0.501D-04 0.698D-04 0.708D-06
 Coeff-Com: -0.142D-04-0.224D-03-0.277D-03 0.743D-03 0.394D-02-0.175D-02
 Coeff-Com: -0.432D-02-0.459D-02 0.145D-01 0.332D-01-0.503D-01-0.240D+00
 Coeff-Com:  0.752D-01 0.117D+01
 Coeff:      0.445D-05-0.203D-04 0.196D-04-0.501D-04 0.698D-04 0.708D-06
 Coeff:     -0.142D-04-0.224D-03-0.277D-03 0.743D-03 0.394D-02-0.175D-02
 Coeff:     -0.432D-02-0.459D-02 0.145D-01 0.332D-01-0.503D-01-0.240D+00
 Coeff:      0.752D-01 0.117D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.75D-09 MaxDP=1.19D-06 DE=-3.27D-11 OVMax= 1.88D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.05D-09    CP:  1.00D+00  1.14D+00  1.03D+00
 E= -2747.58942841950     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 5.02D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58942841950     IErMin=20 ErrMin= 5.02D-09
 ErrMax= 5.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-14 BMatP= 3.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04 0.215D-04-0.201D-04 0.275D-04-0.796D-05 0.172D-04
 Coeff-Com: -0.120D-03-0.611D-03-0.127D-02 0.262D-02 0.280D-02-0.207D-02
 Coeff-Com: -0.806D-02-0.476D-03 0.333D-01 0.439D-01-0.860D-01-0.315D+00
 Coeff-Com:  0.299D+00 0.103D+01
 Coeff:     -0.104D-04 0.215D-04-0.201D-04 0.275D-04-0.796D-05 0.172D-04
 Coeff:     -0.120D-03-0.611D-03-0.127D-02 0.262D-02 0.280D-02-0.207D-02
 Coeff:     -0.806D-02-0.476D-03 0.333D-01 0.439D-01-0.860D-01-0.315D+00
 Coeff:      0.299D+00 0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.85D-09 MaxDP=6.61D-07 DE=-1.09D-11 OVMax= 1.53D-07

 Error on total polarization charges =  0.01476
 SCF Done:  E(UBHandHLYP) =  -2747.58942842     A.U. after   24 cycles
            NFock= 24  Conv=0.39D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739167548772D+03 PE=-9.640641236251D+03 EE= 2.587189920995D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 13:27:32 2021, MaxMem=  4294967296 cpu:      3364.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16872642D+03


 **** Warning!!: The largest beta MO coefficient is  0.17088808D+03

 Leave Link  801 at Thu Jul  1 13:27:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 13:27:34 2021, MaxMem=  4294967296 cpu:        17.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 13:27:34 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 13:31:53 2021, MaxMem=  4294967296 cpu:      4094.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.87D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.76D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-01 5.97D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-03 5.03D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-05 8.03D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-07 4.39D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-09 3.19D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.35D-11 3.44D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.94D-13 2.22D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-15 5.08D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-16 1.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 13:50:14 2021, MaxMem=  4294967296 cpu:     17485.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Thu Jul  1 13:50:23 2021, MaxMem=  4294967296 cpu:       146.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 13:50:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 13:54:00 2021, MaxMem=  4294967296 cpu:      3343.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.94158072D-01-3.58690850D+00 3.78314774D+00
 Polarizability= 1.84497925D+02-7.56320619D-01 1.48332767D+02
                 1.56475197D-02 6.78219377D-01 1.36618479D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000739494   -0.000126409    0.000442805
      2        6           0.000082331    0.000075689    0.000300924
      3        6           0.000244563   -0.000041921   -0.000050713
      4        1          -0.000546323    0.000103445   -0.000277931
      5        1          -0.000489874    0.000312636   -0.000818039
      6        1           0.000145875   -0.000374688   -0.000515870
      7        7           0.000388983   -0.000003044    0.000657712
      8        1          -0.000371417   -0.000330281   -0.000181004
      9        1           0.000652723   -0.000152399   -0.000456381
     10        1           0.000783115   -0.000260395    0.000216533
     11        8          -0.000364519    0.000235315    0.000105580
     12        1           0.000290157    0.000018816    0.000219455
     13        8           0.001754292    0.000454301    0.000569129
     14       29          -0.001335749    0.000594090   -0.000131384
     15       17          -0.000504637   -0.000259037   -0.000130944
     16        6           0.000070179   -0.000423983    0.000343270
     17        6          -0.000209321    0.000083100    0.000242640
     18        6           0.000181693   -0.000106371    0.000026234
     19        1           0.000347179   -0.000270034   -0.000167348
     20        1          -0.000047760   -0.000183951    0.000030033
     21        1          -0.000005554   -0.000018282   -0.000035494
     22        7          -0.000231535    0.000261018    0.000966420
     23        1           0.000194160    0.000193779   -0.000270595
     24        1          -0.000548836   -0.000343404   -0.000091328
     25        1          -0.000061640    0.000631288    0.000403508
     26        8           0.000030275    0.000145654   -0.000277007
     27        1           0.000103945    0.000438208   -0.000043374
     28        8           0.000187188   -0.000653138   -0.001076831
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001754292 RMS     0.000440083
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 13:54:00 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001490356 RMS     0.000417972
 Search for a local minimum.
 Step number   8 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41797D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.68129.
 Iteration  1 RMS(Cart)=  0.08296634 RMS(Int)=  0.00225061
 Iteration  2 RMS(Cart)=  0.00414521 RMS(Int)=  0.00016652
 Iteration  3 RMS(Cart)=  0.00000352 RMS(Int)=  0.00016650
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016650
 ITry= 1 IFail=0 DXMaxC= 3.50D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87187  -0.00149  -0.00227   0.00000  -0.00266   2.86921
    R2        2.45965  -0.00029  -0.00003   0.00000  -0.00003   2.45962
    R3        2.30704  -0.00146  -0.00112   0.00000  -0.00142   2.30562
    R4        2.87427  -0.00086   0.00133   0.00000   0.00133   2.87560
    R5        2.78046  -0.00050  -0.00006   0.00000  -0.00011   2.78035
    R6        2.05785   0.00017  -0.00069   0.00000  -0.00069   2.05716
    R7        2.04997  -0.00023  -0.00046   0.00000  -0.00046   2.04951
    R8        2.04986   0.00069   0.00062   0.00000   0.00062   2.05049
    R9        2.05218   0.00038   0.00033   0.00000   0.00033   2.05251
   R10        1.91307  -0.00001  -0.00062   0.00000  -0.00062   1.91244
   R11        1.90828   0.00011  -0.00016   0.00000  -0.00016   1.90812
   R12        3.83213   0.00111   0.01336   0.00000   0.01373   3.84586
   R13        1.81329   0.00036  -0.00017   0.00000  -0.00017   1.81311
   R14        3.85695   0.00033  -0.01877   0.00000  -0.01863   3.83832
   R15        4.60083   0.00012  -0.00793   0.00000  -0.00793   4.59290
   R16        3.88565   0.00110  -0.01332   0.00000  -0.01355   3.87210
   R17        3.78986   0.00038   0.01501   0.00000   0.01483   3.80468
   R18        2.84882  -0.00012   0.00170   0.00000   0.00202   2.85083
   R19        2.45295  -0.00011   0.00080   0.00000   0.00080   2.45374
   R20        2.31077  -0.00047  -0.00023   0.00000  -0.00008   2.31069
   R21        2.87720  -0.00074  -0.00074   0.00000  -0.00074   2.87647
   R22        2.78251   0.00002   0.00084   0.00000   0.00096   2.78347
   R23        2.05733  -0.00037   0.00005   0.00000   0.00005   2.05739
   R24        2.05256   0.00003   0.00001   0.00000   0.00001   2.05258
   R25        2.04950  -0.00006  -0.00002   0.00000  -0.00002   2.04948
   R26        2.04734   0.00003  -0.00009   0.00000  -0.00009   2.04725
   R27        1.91225  -0.00037  -0.00006   0.00000  -0.00006   1.91219
   R28        1.90720   0.00037   0.00011   0.00000   0.00011   1.90731
   R29        1.82170  -0.00018  -0.00010   0.00000  -0.00010   1.82160
    A1        2.10513  -0.00050  -0.00428   0.00000  -0.00431   2.10082
    A2        2.10261   0.00027   0.00618   0.00000   0.00623   2.10885
    A3        2.07413   0.00025  -0.00161   0.00000  -0.00163   2.07251
    A4        2.02954  -0.00136  -0.01478   0.00000  -0.01487   2.01467
    A5        1.85654   0.00065   0.00572   0.00000   0.00593   1.86247
    A6        1.81367   0.00009   0.00765   0.00000   0.00766   1.82133
    A7        1.98835   0.00014  -0.00349   0.00000  -0.00357   1.98478
    A8        1.90276   0.00084   0.00070   0.00000   0.00072   1.90348
    A9        1.85804  -0.00030   0.00672   0.00000   0.00673   1.86476
   A10        1.90030  -0.00024   0.00018   0.00000   0.00018   1.90048
   A11        1.96097  -0.00098  -0.00459   0.00000  -0.00459   1.95639
   A12        1.94845  -0.00019   0.00005   0.00000   0.00005   1.94850
   A13        1.89384   0.00050   0.00242   0.00000   0.00242   1.89626
   A14        1.85346   0.00058   0.00209   0.00000   0.00209   1.85556
   A15        1.90296   0.00044   0.00029   0.00000   0.00029   1.90326
   A16        1.93124  -0.00019  -0.00364   0.00000  -0.00397   1.92727
   A17        1.91232  -0.00012   0.00007   0.00000  -0.00022   1.91211
   A18        1.89131  -0.00060   0.01818   0.00000   0.01918   1.91049
   A19        1.85683   0.00002  -0.00197   0.00000  -0.00179   1.85504
   A20        1.94222  -0.00002  -0.01696   0.00000  -0.01725   1.92497
   A21        1.93003   0.00093   0.00371   0.00000   0.00345   1.93349
   A22        1.98456  -0.00007   0.00025   0.00000   0.00025   1.98481
   A23        1.97796   0.00015   0.01315   0.00000   0.01388   1.99185
   A24        1.40234  -0.00038   0.00316   0.00000   0.00289   1.40524
   A25        1.66076   0.00078   0.04155   0.00000   0.04140   1.70216
   A26        1.74807   0.00017  -0.01112   0.00000  -0.01093   1.73715
   A27        2.86881  -0.00066  -0.04800   0.00000  -0.04785   2.82096
   A28        1.74718   0.00015  -0.00215   0.00000  -0.00206   1.74512
   A29        2.70903   0.00023   0.02261   0.00000   0.02255   2.73158
   A30        1.60927  -0.00001  -0.00831   0.00000  -0.00918   1.60009
   A31        1.82387  -0.00039  -0.02145   0.00000  -0.02146   1.80240
   A32        1.74001  -0.00017   0.00905   0.00000   0.00893   1.74894
   A33        1.41152   0.00002   0.00271   0.00000   0.00319   1.41472
   A34        2.01023   0.00010  -0.00019   0.00000  -0.00028   2.00994
   A35        2.13262   0.00018   0.00031   0.00000   0.00050   2.13312
   A36        2.13957  -0.00028  -0.00002   0.00000  -0.00012   2.13945
   A37        1.98332  -0.00047   0.00023   0.00000   0.00016   1.98348
   A38        1.87428   0.00036   0.00069   0.00000   0.00084   1.87512
   A39        1.82617   0.00004  -0.00023   0.00000  -0.00027   1.82591
   A40        1.98600  -0.00018  -0.00273   0.00000  -0.00280   1.98320
   A41        1.90444   0.00019   0.00196   0.00000   0.00200   1.90644
   A42        1.88039   0.00010   0.00028   0.00000   0.00025   1.88064
   A43        1.94294  -0.00064  -0.00198   0.00000  -0.00198   1.94096
   A44        1.90415   0.00002   0.00066   0.00000   0.00066   1.90481
   A45        1.92795   0.00006   0.00079   0.00000   0.00079   1.92874
   A46        1.89738   0.00037   0.00027   0.00000   0.00026   1.89764
   A47        1.89638   0.00021   0.00011   0.00000   0.00011   1.89649
   A48        1.89418   0.00001   0.00019   0.00000   0.00019   1.89437
   A49        1.93673  -0.00053   0.00280   0.00000   0.00247   1.93920
   A50        1.90053   0.00031   0.00427   0.00000   0.00437   1.90490
   A51        1.93425   0.00039  -0.00657   0.00000  -0.00647   1.92778
   A52        1.92410  -0.00025  -0.00127   0.00000  -0.00116   1.92295
   A53        1.91259   0.00031   0.00079   0.00000   0.00089   1.91349
   A54        1.85391  -0.00021  -0.00018   0.00000  -0.00024   1.85366
   A55        1.93863  -0.00025  -0.00095   0.00000  -0.00095   1.93767
   A56        2.00746  -0.00005  -0.00457   0.00000  -0.00492   2.00255
    D1        0.55718   0.00014   0.05190   0.00000   0.05193   0.60910
    D2        2.79227  -0.00016   0.04098   0.00000   0.04097   2.83324
    D3       -1.53357  -0.00021   0.05407   0.00000   0.05408  -1.47949
    D4       -2.64009   0.00045   0.05861   0.00000   0.05859  -2.58150
    D5       -0.40500   0.00016   0.04769   0.00000   0.04763  -0.35737
    D6        1.55235   0.00011   0.06077   0.00000   0.06075   1.61310
    D7       -0.07947   0.00021  -0.00236   0.00000  -0.00237  -0.08184
    D8        3.11690  -0.00011  -0.00916   0.00000  -0.00914   3.10776
    D9       -0.00969  -0.00041   0.00696   0.00000   0.00705  -0.00264
   D10        3.07720  -0.00012   0.01347   0.00000   0.01352   3.09072
   D11        3.13421  -0.00026  -0.02854   0.00000  -0.02851   3.10570
   D12        1.03588  -0.00009  -0.02879   0.00000  -0.02875   1.00712
   D13       -1.10829   0.00020  -0.02584   0.00000  -0.02581  -1.13410
   D14        0.96536  -0.00011  -0.02087   0.00000  -0.02090   0.94447
   D15       -1.13297   0.00005  -0.02111   0.00000  -0.02114  -1.15411
   D16        3.00604   0.00034  -0.01816   0.00000  -0.01819   2.98785
   D17       -1.10696  -0.00040  -0.02762   0.00000  -0.02763  -1.13459
   D18        3.07789  -0.00023  -0.02787   0.00000  -0.02787   3.05002
   D19        0.93372   0.00006  -0.02492   0.00000  -0.02492   0.90879
   D20       -1.53796   0.00035  -0.06486   0.00000  -0.06491  -1.60286
   D21        2.70321   0.00051  -0.06036   0.00000  -0.06027   2.64294
   D22        0.59592  -0.00019  -0.07639   0.00000  -0.07632   0.51960
   D23        0.72118  -0.00082  -0.08230   0.00000  -0.08238   0.63880
   D24       -1.32084  -0.00066  -0.07780   0.00000  -0.07774  -1.39858
   D25        2.85506  -0.00136  -0.09384   0.00000  -0.09379   2.76126
   D26        2.81884   0.00010  -0.07893   0.00000  -0.07903   2.73981
   D27        0.77682   0.00026  -0.07444   0.00000  -0.07439   0.70243
   D28       -1.33047  -0.00043  -0.09047   0.00000  -0.09044  -1.42092
   D29       -0.49829   0.00028   0.06489   0.00000   0.06486  -0.43344
   D30        1.23661   0.00029   0.05675   0.00000   0.05667   1.29329
   D31        3.08242   0.00007   0.04148   0.00000   0.04154   3.12396
   D32       -1.58760   0.00053   0.00493   0.00000   0.00465  -1.58295
   D33        1.62887  -0.00036   0.06142   0.00000   0.06154   1.69041
   D34       -2.91941  -0.00036   0.05328   0.00000   0.05336  -2.86605
   D35       -1.07360  -0.00057   0.03801   0.00000   0.03822  -1.03538
   D36        0.53956  -0.00012   0.00146   0.00000   0.00133   0.54089
   D37       -2.59456   0.00025   0.05072   0.00000   0.05070  -2.54386
   D38       -0.85966   0.00025   0.04258   0.00000   0.04252  -0.81714
   D39        0.98615   0.00004   0.02731   0.00000   0.02738   1.01354
   D40        2.59931   0.00050  -0.00924   0.00000  -0.00951   2.58981
   D41        0.29370   0.00021  -0.04226   0.00000  -0.04240   0.25129
   D42       -1.33939  -0.00050  -0.08575   0.00000  -0.08573  -1.42512
   D43        1.92293  -0.00023  -0.06428   0.00000  -0.06410   1.85883
   D44       -3.08919  -0.00034  -0.09327   0.00000  -0.09297   3.10103
   D45       -3.12252  -0.00074  -0.05729   0.00000  -0.05716   3.10350
   D46        1.03976  -0.00029  -0.06035   0.00000  -0.06020   0.97957
   D47       -0.99338  -0.00044  -0.05889   0.00000  -0.05879  -1.05217
   D48        1.60816  -0.00022  -0.04237   0.00000  -0.04253   1.56563
   D49       -0.51274   0.00023  -0.04542   0.00000  -0.04556  -0.55830
   D50       -2.54588   0.00008  -0.04397   0.00000  -0.04416  -2.59004
   D51       -1.41065   0.00005  -0.02127   0.00000  -0.02125  -1.43190
   D52        2.75163   0.00049  -0.02432   0.00000  -0.02428   2.72735
   D53        0.71849   0.00035  -0.02287   0.00000  -0.02288   0.69561
   D54        0.29518  -0.00007  -0.00861   0.00000  -0.00856   0.28662
   D55       -1.82572   0.00037  -0.01166   0.00000  -0.01159  -1.83731
   D56        2.42433   0.00023  -0.01021   0.00000  -0.01019   2.41414
   D57       -1.86267  -0.00048   0.05214   0.00000   0.05235  -1.81032
   D58       -2.92689  -0.00013  -0.00426   0.00000  -0.00429  -2.93118
   D59        1.59971  -0.00027  -0.00112   0.00000  -0.00109   1.59862
   D60       -0.20298   0.00011   0.02155   0.00000   0.02150  -0.18148
   D61       -0.78469   0.00024   0.02125   0.00000   0.02124  -0.76345
   D62       -2.99706   0.00053   0.02412   0.00000   0.02412  -2.97293
   D63        1.29100   0.00024   0.02361   0.00000   0.02360   1.31460
   D64        2.39829  -0.00001   0.01854   0.00000   0.01853   2.41682
   D65        0.18593   0.00028   0.02141   0.00000   0.02141   0.20734
   D66       -1.80920  -0.00001   0.02090   0.00000   0.02088  -1.78832
   D67       -3.07260  -0.00045  -0.01081   0.00000  -0.01082  -3.08342
   D68        0.02741  -0.00018  -0.00808   0.00000  -0.00807   0.01934
   D69        0.06297  -0.00020  -0.03099   0.00000  -0.03099   0.03198
   D70       -3.03416  -0.00048  -0.03390   0.00000  -0.03391  -3.06807
   D71       -1.08072   0.00003  -0.00281   0.00000  -0.00286  -1.08358
   D72        3.10853  -0.00004  -0.00233   0.00000  -0.00238   3.10614
   D73        1.02775  -0.00009  -0.00345   0.00000  -0.00351   1.02425
   D74        1.07176  -0.00001  -0.00391   0.00000  -0.00385   1.06790
   D75       -1.02218  -0.00008  -0.00343   0.00000  -0.00337  -1.02556
   D76       -3.10296  -0.00013  -0.00455   0.00000  -0.00450  -3.10745
   D77       -3.11104   0.00014  -0.00395   0.00000  -0.00395  -3.11499
   D78        1.07820   0.00007  -0.00347   0.00000  -0.00347   1.07473
   D79       -1.00257   0.00001  -0.00460   0.00000  -0.00459  -1.00716
   D80       -0.32605  -0.00006  -0.00287   0.00000  -0.00287  -0.32893
   D81        1.78097  -0.00019   0.00351   0.00000   0.00347   1.78444
   D82       -2.46778  -0.00041   0.00301   0.00000   0.00303  -2.46474
   D83       -2.53684   0.00040  -0.00174   0.00000  -0.00174  -2.53857
   D84       -0.42981   0.00027   0.00463   0.00000   0.00461  -0.42520
   D85        1.60463   0.00005   0.00414   0.00000   0.00417   1.60880
   D86        1.63248   0.00021  -0.00268   0.00000  -0.00266   1.62982
   D87       -2.54369   0.00008   0.00370   0.00000   0.00369  -2.54000
   D88       -0.50925  -0.00015   0.00320   0.00000   0.00325  -0.50600
         Item               Value     Threshold  Converged?
 Maximum Force            0.001490     0.000450     NO 
 RMS     Force            0.000418     0.000300     NO 
 Maximum Displacement     0.350350     0.001800     NO 
 RMS     Displacement     0.083243     0.001200     NO 
 Predicted change in Energy=-5.641398D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 13:54:02 2021, MaxMem=  4294967296 cpu:        19.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.730071   -0.287993   -1.024096
      2          6           0        2.888835    0.248676    0.387312
      3          6           0        4.085049    1.162954    0.608091
      4          1           0        4.075786    1.511469    1.635084
      5          1           0        4.067126    2.024781   -0.050931
      6          1           0        5.023937    0.633609    0.473967
      7          7           0        1.601611    0.858953    0.755190
      8          1           0        3.003329   -0.641571    1.003272
      9          1           0        1.598084    1.843674    0.521738
     10          1           0        1.475442    0.804646    1.755536
     11          8           0        3.778055   -0.571716   -1.741957
     12          1           0        4.608601   -0.341934   -1.320111
     13          8           0        1.623573   -0.509298   -1.488088
     14         29           0        0.093329   -0.102086   -0.216039
     15         17           0        0.100707   -2.134607    1.116599
     16          6           0       -2.421955   -0.273740   -1.335407
     17          6           0       -2.769023    0.470103   -0.069664
     18          6           0       -3.796988    1.574194   -0.272747
     19          1           0       -3.424762    2.338042   -0.949331
     20          1           0       -4.018234    2.034382    0.684073
     21          1           0       -4.714969    1.167869   -0.680029
     22          7           0       -1.506760    0.940931    0.525811
     23          1           0       -3.184386   -0.289606    0.590362
     24          1           0       -1.377420    1.926363    0.335799
     25          1           0       -1.551307    0.851161    1.530129
     26          8           0       -3.433589   -0.586788   -2.086813
     27          1           0       -3.150713   -1.103242   -2.850002
     28          8           0       -1.274146   -0.594028   -1.609448
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518319   0.000000
     3  C    2.570068   1.521701   0.000000
     4  H    3.481415   2.135517   1.084556   0.000000
     5  H    2.843183   2.175999   1.085070   1.762444   0.000000
     6  H    2.890565   2.171253   1.086142   1.737187   1.768152
     7  N    2.398909   1.471298   2.506296   2.705833   2.843897
     8  H    2.076032   1.088603   2.140700   2.486953   3.058176
     9  H    2.866182   2.056241   2.579890   2.736587   2.541047
    10  H    3.239492   2.044216   2.873163   2.697388   3.386574
    11  O    1.301574   2.448988   2.937015   3.979033   3.112062
    12  H    1.902475   2.494335   2.501352   3.528763   2.739590
    13  O    1.220082   2.385904   3.639953   4.455452   3.802358
    14  Cu   2.764041   2.881306   4.267710   4.678694   4.510198
    15  Cl   3.860843   3.739727   5.196871   5.418852   5.864820
    16  C    5.161442   5.607600   6.941353   7.364199   7.002946
    17  C    5.632556   5.680601   6.922261   7.130360   7.010728
    18  C    6.828965   6.847840   7.941757   8.100885   7.880135
    19  H    6.692055   6.783330   7.759101   7.976255   7.552061
    20  H    7.338316   7.140338   8.150360   8.166458   8.118705
    21  H    7.593848   7.733174   8.893796   9.096988   8.846200
    22  N    4.675810   4.451928   5.596820   5.720212   5.707501
    23  H    6.130846   6.100410   7.413160   7.552842   7.638853
    24  H    4.860470   4.584564   5.522274   5.621187   5.459151
    25  H    5.113896   4.624271   5.719780   5.666675   5.953480
    26  O    6.261736   6.840493   8.176431   8.639787   8.199136
    27  H    6.211455   6.984557   8.333685   8.898033   8.349642
    28  O    4.058331   4.693359   6.060152   6.601658   6.149498
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441247   0.000000
     8  H    2.447265   2.068316   0.000000
     9  H    3.633594   1.012021   2.895347   0.000000
    10  H    3.776704   1.009733   2.234253   1.617677   0.000000
    11  O    2.813423   3.608249   2.853307   3.963672   4.407818
    12  H    2.083964   3.845906   2.839857   4.151205   4.537724
    13  O    4.088810   2.627715   2.850981   3.094596   3.502783
    14  Cu   5.032718   2.035140   3.200916   2.567992   2.572840
    15  Cl   5.684557   3.368194   3.266070   4.292169   3.307166
    16  C    7.716115   4.673615   5.919327   4.908476   5.089848
    17  C    7.813610   4.464755   5.975539   4.616067   4.632360
    18  C    8.902303   5.541940   7.265133   5.459911   5.701285
    19  H    8.735638   5.509765   7.349224   5.257130   5.803413
    20  H    9.152440   5.741895   7.520968   5.621899   5.730686
    21  H    9.821580   6.484942   8.104302   6.461856   6.662214
    22  N    6.538130   3.117901   4.803456   3.233422   3.228673
    23  H    8.260898   4.924645   6.211457   5.237137   4.926359
    24  H    6.532050   3.192159   5.121599   2.982454   3.378273
    25  H    6.663080   3.246765   4.821881   3.452621   3.035487
    26  O    8.920578   5.959898   7.140416   6.166799   6.387356
    27  H    8.993905   6.279506   7.275513   6.527175   6.800906
    28  O    6.746374   3.996579   5.012520   4.328284   4.565046
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959458   0.000000
    13  O    2.170285   2.994431   0.000000
    14  Cu   4.015742   4.654480   2.031152   0.000000
    15  Cl   4.912928   5.428843   3.427119   2.430457   0.000000
    16  C    6.220466   7.030903   4.055256   2.758461   3.979823
    17  C    6.837118   7.526776   4.718692   2.922651   4.053035
    18  C    8.009044   8.684610   5.932999   4.236472   5.556754
    19  H    7.808682   8.476712   5.820935   4.343835   6.058183
    20  H    8.570851   9.169837   6.558855   4.720132   5.876498
    21  H    8.734146   9.466687   6.606282   4.994778   6.109416
    22  N    5.946439   6.515429   3.994739   2.049027   3.520216
    23  H    7.348121   8.023920   5.242584   3.380660   3.804313
    24  H    6.093963   6.612084   4.273754   2.565586   4.391582
    25  H    6.413519   6.891430   4.586976   2.581203   3.437291
    26  O    7.219900   8.082363   5.093070   4.021676   5.014862
    27  H    7.036910   7.945257   5.000139   4.296962   5.231574
    28  O    5.053988   5.895251   2.901497   2.013352   3.419787
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508597   0.000000
    18  C    2.536695   1.522160   0.000000
    19  H    2.824195   2.166333   1.086178   0.000000
    20  H    3.457431   2.139069   1.084540   1.764207   0.000000
    21  H    2.786695   2.155488   1.083359   1.762516   1.759846
    22  N    2.403568   1.472948   2.506763   2.794045   2.743753
    23  H    2.071265   1.088723   2.143359   3.054990   2.470830
    24  H    2.953716   2.054666   2.519655   2.452069   2.665870
    25  H    3.199176   2.046308   2.969212   3.445049   2.863835
    26  O    1.298465   2.372247   2.844774   3.138243   3.858776
    27  H    1.874342   3.217356   3.772079   3.940823   4.804889
    28  O    1.222762   2.395405   3.585064   3.695664   4.438332
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434844   0.000000
    23  H    2.465930   2.081542   0.000000
    24  H    3.570217   1.011885   2.870618   0.000000
    25  H    3.872191   1.009306   2.202603   1.616391   0.000000
    26  O    2.588397   3.587812   2.705122   4.051272   4.323535
    27  H    3.509078   4.275200   3.535427   4.740507   5.056020
    28  O    3.975847   2.639988   2.929309   3.185439   3.467324
                   26         27         28
    26  O    0.000000
    27  H    0.963951   0.000000
    28  O    2.211588   2.306464   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.28D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.534734    0.763171    0.604517
      2          6           0        2.806077   -0.602753   -0.000394
      3          6           0        3.992163   -1.353629    0.586938
      4          1           0        4.066512   -2.323286    0.106836
      5          1           0        3.891291   -1.503079    1.656922
      6          1           0        4.929038   -0.841661    0.387288
      7          7           0        1.541403   -1.352015    0.062257
      8          1           0        2.999957   -0.398549   -1.051949
      9          1           0        1.490075   -1.887181    0.919665
     10          1           0        1.507867   -2.022183   -0.692271
     11          8           0        3.520697    1.515909    0.998670
     12          1           0        4.379504    1.093346    0.931958
     13          8           0        1.397164    1.197024    0.683935
     14         29           0       -0.022053   -0.054415   -0.054509
     15         17           0        0.161040    0.452236   -2.424510
     16          6           0       -2.622801    0.741955    0.404851
     17          6           0       -2.873831   -0.691242    0.006357
     18          6           0       -3.945492   -1.378213    0.840972
     19          1           0       -3.656898   -1.428351    1.886908
     20          1           0       -4.091557   -2.387290    0.471305
     21          1           0       -4.885242   -0.844453    0.765883
     22          7           0       -1.576044   -1.387702    0.022751
     23          1           0       -3.206979   -0.634329   -1.028579
     24          1           0       -1.491184   -1.947977    0.861084
     25          1           0       -1.527002   -2.031843   -0.752733
     26          8           0       -3.689477    1.447181    0.630396
     27          1           0       -3.462997    2.362861    0.828987
     28          8           0       -1.496275    1.213168    0.468453
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9090996      0.2929925      0.2905777
 Leave Link  202 at Thu Jul  1 13:54:02 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.2951116287 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2206
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    297.039 Ang**2
 GePol: Cavity volume                                =    305.459 Ang**3
 Leave Link  301 at Thu Jul  1 13:54:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.35D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   379   379   379   379 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 13:54:04 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 13:54:04 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999523    0.030822    0.001695   -0.000024 Ang=   3.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999028   -0.043924   -0.003701   -0.000193 Ang=  -5.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.19D-01
 Max alpha theta=  3.613 degrees.
 Max  beta theta=  3.885 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 13:54:07 2021, MaxMem=  4294967296 cpu:        34.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14599308.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2164.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.38D-15 for   1633    224.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.77D-15 for   2200.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.40D-08 for   1567   1523.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.22D-15 for    435.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.45D-15 for    767    485.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for      8.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.38D-16 for   2182    627.
 E= -2747.58961840502    
 DIIS: error= 2.76D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58961840502     IErMin= 1 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-04 BMatP= 2.19D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.845 Goal=   None    Shift=    0.000
 Gap=   235.687 Goal=   None    Shift=    0.000
 RMSDP=5.29D-04 MaxDP=9.50D-02              OVMax= 1.98D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.37D-04    CP:  1.01D+00
 E= -2747.58965043578     Delta-E=       -0.000032030764 Rises=F Damp=F
 DIIS: error= 3.84D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58965043578     IErMin= 2 ErrMin= 3.84D-05
 ErrMax= 3.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-06 BMatP= 2.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-01 0.949D+00
 Coeff:      0.511D-01 0.949D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=2.52D-03 DE=-3.20D-05 OVMax= 3.67D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.05D-05    CP:  1.01D+00  9.91D-01
 E= -2747.58965057270     Delta-E=       -0.000000136916 Rises=F Damp=F
 DIIS: error= 4.12D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58965057270     IErMin= 2 ErrMin= 3.84D-05
 ErrMax= 4.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 9.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-01 0.518D+00 0.496D+00
 Coeff:     -0.138D-01 0.518D+00 0.496D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=1.03D-03 DE=-1.37D-07 OVMax= 2.48D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.51D-06    CP:  1.01D+00  1.02D+00  5.94D-01
 E= -2747.58965254300     Delta-E=       -0.000001970302 Rises=F Damp=F
 DIIS: error= 4.20D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58965254300     IErMin= 4 ErrMin= 4.20D-06
 ErrMax= 4.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 9.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-02 0.142D+00 0.164D+00 0.700D+00
 Coeff:     -0.574D-02 0.142D+00 0.164D+00 0.700D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.91D-06 MaxDP=9.06D-04 DE=-1.97D-06 OVMax= 3.57D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.93D-06    CP:  1.01D+00  1.02D+00  6.20D-01  8.23D-01
 E= -2747.58965256574     Delta-E=       -0.000000022741 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58965256574     IErMin= 5 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-04-0.318D-01-0.147D-01 0.339D+00 0.707D+00
 Coeff:     -0.775D-04-0.318D-01-0.147D-01 0.339D+00 0.707D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=3.17D-04 DE=-2.27D-08 OVMax= 3.17D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.01D+00  1.02D+00  6.22D-01  9.53D-01  7.38D-01
 E= -2747.58965257535     Delta-E=       -0.000000009612 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58965257535     IErMin= 6 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 3.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-03-0.235D-01-0.170D-01 0.889D-01 0.288D+00 0.663D+00
 Coeff:      0.375D-03-0.235D-01-0.170D-01 0.889D-01 0.288D+00 0.663D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.88D-07 MaxDP=9.51D-05 DE=-9.61D-09 OVMax= 2.67D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.60D-07    CP:  1.01D+00  1.02D+00  6.27D-01  9.52D-01  8.94D-01
                    CP:  8.21D-01
 E= -2747.58965257871     Delta-E=       -0.000000003351 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58965257871     IErMin= 7 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 4.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-04 0.286D-02 0.631D-03-0.643D-01-0.111D+00 0.150D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.944D-04 0.286D-02 0.631D-03-0.643D-01-0.111D+00 0.150D+00
 Coeff:      0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.14D-07 MaxDP=1.15D-04 DE=-3.35D-09 OVMax= 4.01D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.45D-07    CP:  1.01D+00  1.02D+00  6.25D-01  9.70D-01  9.17D-01
                    CP:  1.09D+00  1.76D+00
 E= -2747.58965258306     Delta-E=       -0.000000004352 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58965258306     IErMin= 8 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-03 0.204D-01 0.140D-01-0.106D+00-0.294D+00-0.443D+00
 Coeff-Com:  0.603D+00 0.121D+01
 Coeff:     -0.243D-03 0.204D-01 0.140D-01-0.106D+00-0.294D+00-0.443D+00
 Coeff:      0.603D+00 0.121D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=9.99D-05 DE=-4.35D-09 OVMax= 6.85D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  1.01D+00  1.02D+00  6.24D-01  9.70D-01  1.07D+00
                    CP:  1.15D+00  3.00D+00  2.07D+00
 E= -2747.58965258929     Delta-E=       -0.000000006233 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58965258929     IErMin= 9 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-03 0.584D-02 0.512D-02 0.486D-01 0.238D-01-0.422D+00
 Coeff-Com: -0.133D+01 0.398D+00 0.227D+01
 Coeff:     -0.280D-03 0.584D-02 0.512D-02 0.486D-01 0.238D-01-0.422D+00
 Coeff:     -0.133D+01 0.398D+00 0.227D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=2.49D-04 DE=-6.23D-09 OVMax= 1.69D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  1.01D+00  1.02D+00  6.19D-01  9.77D-01  1.28D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58965259869     Delta-E=       -0.000000009396 Rises=F Damp=F
 DIIS: error= 5.91D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58965259869     IErMin=10 ErrMin= 5.91D-07
 ErrMax= 5.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.503D-04-0.734D-02-0.546D-02 0.517D-01 0.121D+00 0.116D+00
 Coeff-Com: -0.425D+00-0.513D+00 0.413D+00 0.125D+01
 Coeff:      0.503D-04-0.734D-02-0.546D-02 0.517D-01 0.121D+00 0.116D+00
 Coeff:     -0.425D+00-0.513D+00 0.413D+00 0.125D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.28D-04 DE=-9.40D-09 OVMax= 8.35D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  1.01D+00  1.02D+00  6.18D-01  9.84D-01  1.40D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2747.58965260022     Delta-E=       -0.000000001539 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58965260022     IErMin=11 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 2.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-04-0.334D-02-0.269D-02 0.135D-01 0.415D-01 0.832D-01
 Coeff-Com:  0.306D-01-0.284D+00-0.788D-01 0.461D+00 0.739D+00
 Coeff:      0.498D-04-0.334D-02-0.269D-02 0.135D-01 0.415D-01 0.832D-01
 Coeff:      0.306D-01-0.284D+00-0.788D-01 0.461D+00 0.739D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=2.01D-05 DE=-1.54D-09 OVMax= 1.13D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.02D-08    CP:  1.01D+00  1.02D+00  6.18D-01  9.84D-01  1.42D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.20D+00
 E= -2747.58965260034     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.01D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58965260034     IErMin=12 ErrMin= 2.01D-07
 ErrMax= 2.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 6.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04 0.229D-02 0.165D-02-0.164D-01-0.385D-01-0.384D-01
 Coeff-Com:  0.176D+00 0.114D+00-0.131D+00-0.388D+00 0.558D-01 0.126D+01
 Coeff:     -0.142D-04 0.229D-02 0.165D-02-0.164D-01-0.385D-01-0.384D-01
 Coeff:      0.176D+00 0.114D+00-0.131D+00-0.388D+00 0.558D-01 0.126D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.62D-05 DE=-1.12D-10 OVMax= 7.09D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.93D-08    CP:  1.01D+00  1.02D+00  6.19D-01  9.81D-01  1.43D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.38D+00  2.38D+00
 E= -2747.58965260038     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58965260038     IErMin=13 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-04 0.180D-02 0.144D-02-0.823D-02-0.237D-01-0.413D-01
 Coeff-Com:  0.123D-01 0.139D+00 0.132D-01-0.252D+00-0.307D+00 0.240D+00
 Coeff-Com:  0.122D+01
 Coeff:     -0.234D-04 0.180D-02 0.144D-02-0.823D-02-0.237D-01-0.413D-01
 Coeff:      0.123D-01 0.139D+00 0.132D-01-0.252D+00-0.307D+00 0.240D+00
 Coeff:      0.122D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.48D-05 DE=-4.46D-11 OVMax= 6.44D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.73D-08    CP:  1.01D+00  1.02D+00  6.20D-01  9.79D-01  1.43D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.52D+00  3.00D+00  1.85D+00
 E= -2747.58965260033     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58965260038     IErMin=14 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 2.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-05-0.196D-02-0.126D-02 0.168D-01 0.373D-01 0.258D-01
 Coeff-Com: -0.233D+00-0.491D-01 0.175D+00 0.345D+00-0.276D+00-0.152D+01
 Coeff-Com:  0.767D+00 0.171D+01
 Coeff:      0.475D-05-0.196D-02-0.126D-02 0.168D-01 0.373D-01 0.258D-01
 Coeff:     -0.233D+00-0.491D-01 0.175D+00 0.345D+00-0.276D+00-0.152D+01
 Coeff:      0.767D+00 0.171D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=2.93D-05 DE= 5.00D-11 OVMax= 1.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.85D-08    CP:  1.01D+00  1.02D+00  6.21D-01  9.76D-01  1.44D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58965260051     Delta-E=       -0.000000000179 Rises=F Damp=F
 DIIS: error= 8.07D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58965260051     IErMin=15 ErrMin= 8.07D-08
 ErrMax= 8.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-04-0.231D-02-0.171D-02 0.139D-01 0.354D-01 0.445D-01
 Coeff-Com: -0.117D+00-0.123D+00 0.603D-01 0.349D+00 0.146D+00-0.866D+00
 Coeff-Com: -0.672D+00 0.742D+00 0.139D+01
 Coeff:      0.208D-04-0.231D-02-0.171D-02 0.139D-01 0.354D-01 0.445D-01
 Coeff:     -0.117D+00-0.123D+00 0.603D-01 0.349D+00 0.146D+00-0.866D+00
 Coeff:     -0.672D+00 0.742D+00 0.139D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=2.91D-05 DE=-1.79D-10 OVMax= 1.25D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.02D-08    CP:  1.01D+00  1.02D+00  6.23D-01  9.72D-01  1.44D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58965260053     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.67D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58965260053     IErMin=16 ErrMin= 2.67D-08
 ErrMax= 2.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 6.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-05 0.412D-04-0.539D-04-0.168D-02-0.332D-02 0.585D-02
 Coeff-Com:  0.436D-01-0.106D-01-0.500D-01-0.213D-01 0.152D+00 0.273D+00
 Coeff-Com: -0.476D+00-0.373D+00 0.409D+00 0.105D+01
 Coeff:      0.386D-05 0.412D-04-0.539D-04-0.168D-02-0.332D-02 0.585D-02
 Coeff:      0.436D-01-0.106D-01-0.500D-01-0.213D-01 0.152D+00 0.273D+00
 Coeff:     -0.476D+00-0.373D+00 0.409D+00 0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.84D-08 MaxDP=1.13D-05 DE=-2.27D-11 OVMax= 4.79D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.02D-08    CP:  1.01D+00  1.02D+00  6.24D-01  9.70D-01  1.44D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00
 E= -2747.58965260056     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 9.10D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58965260056     IErMin=17 ErrMin= 9.10D-09
 ErrMax= 9.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 1.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-05 0.594D-03 0.390D-03-0.395D-02-0.103D-01-0.859D-02
 Coeff-Com:  0.402D-01 0.303D-01-0.309D-01-0.935D-01 0.759D-02 0.288D+00
 Coeff-Com:  0.375D-01-0.287D+00-0.232D+00 0.300D+00 0.962D+00
 Coeff:     -0.384D-05 0.594D-03 0.390D-03-0.395D-02-0.103D-01-0.859D-02
 Coeff:      0.402D-01 0.303D-01-0.309D-01-0.935D-01 0.759D-02 0.288D+00
 Coeff:      0.375D-01-0.287D+00-0.232D+00 0.300D+00 0.962D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=2.99D-06 DE=-2.27D-11 OVMax= 1.25D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.94D-09    CP:  1.01D+00  1.02D+00  6.24D-01  9.70D-01  1.44D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  2.18D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.27D+00
 E= -2747.58965260060     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 3.85D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58965260060     IErMin=18 ErrMin= 3.85D-09
 ErrMax= 3.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-14 BMatP= 3.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-05 0.159D-03 0.108D-03-0.847D-03-0.248D-02-0.287D-02
 Coeff-Com:  0.599D-02 0.870D-02-0.191D-02-0.230D-01-0.161D-01 0.426D-01
 Coeff-Com:  0.687D-01-0.295D-01-0.111D+00-0.551D-01 0.242D+00 0.875D+00
 Coeff:     -0.167D-05 0.159D-03 0.108D-03-0.847D-03-0.248D-02-0.287D-02
 Coeff:      0.599D-02 0.870D-02-0.191D-02-0.230D-01-0.161D-01 0.426D-01
 Coeff:      0.687D-01-0.295D-01-0.111D+00-0.551D-01 0.242D+00 0.875D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.81D-09 MaxDP=4.91D-07 DE=-4.55D-11 OVMax= 2.24D-07

 Error on total polarization charges =  0.01483
 SCF Done:  E(UBHandHLYP) =  -2747.58965260     A.U. after   18 cycles
            NFock= 18  Conv=0.48D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739170282575D+03 PE=-9.637840553615D+03 EE= 2.585785506811D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 13:56:45 2021, MaxMem=  4294967296 cpu:      2505.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15919646D+03


 **** Warning!!: The largest beta MO coefficient is  0.15924804D+03

 Leave Link  801 at Thu Jul  1 13:56:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 13:56:46 2021, MaxMem=  4294967296 cpu:        12.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 13:56:46 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 14:01:13 2021, MaxMem=  4294967296 cpu:      4186.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.86D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.73D-01 5.83D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-03 5.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-05 8.28D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-07 4.33D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-09 3.52D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.30D-11 3.01D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D-13 1.97D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-15 3.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 14:18:24 2021, MaxMem=  4294967296 cpu:     16467.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Thu Jul  1 14:18:40 2021, MaxMem=  4294967296 cpu:       228.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 14:18:40 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 14:22:06 2021, MaxMem=  4294967296 cpu:      3296.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.57144275D-01-3.99195554D+00 3.63705795D+00
 Polarizability= 1.83827600D+02-7.07898520D-01 1.48201705D+02
                -2.45137110D-02 1.64381012D+00 1.36892203D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000309245   -0.000063070    0.000108307
      2        6          -0.000178363    0.000170028    0.000286645
      3        6           0.000330801   -0.000241762    0.000227138
      4        1          -0.000333729    0.000080826   -0.000239088
      5        1          -0.000429983    0.000284063   -0.000504465
      6        1           0.000005375   -0.000146182   -0.000400740
      7        7           0.000200213   -0.000065708    0.000738877
      8        1          -0.000414133   -0.000454995   -0.000243240
      9        1           0.000969659    0.000121699   -0.000540074
     10        1           0.000512547   -0.000021204    0.000299413
     11        8          -0.000216992    0.000222463   -0.000022541
     12        1           0.000412893   -0.000199248    0.000022735
     13        8           0.000822011    0.000282097    0.000178033
     14       29          -0.000526418   -0.000001642   -0.000163201
     15       17          -0.000143475    0.000082442   -0.000105822
     16        6           0.000407395   -0.000110458   -0.000054753
     17        6          -0.000202915   -0.000132229    0.000044299
     18        6           0.000041366   -0.000181261    0.000061101
     19        1           0.000190579   -0.000152693   -0.000145682
     20        1           0.000008774   -0.000220480   -0.000049731
     21        1           0.000009588   -0.000033318   -0.000008741
     22        7          -0.000221524    0.000252765    0.000943798
     23        1           0.000145447    0.000369416   -0.000195156
     24        1          -0.000824773   -0.000357799   -0.000233780
     25        1          -0.000160819    0.000441921    0.000422503
     26        8           0.000184037    0.000058207    0.000047844
     27        1           0.000025136    0.000034618    0.000079673
     28        8          -0.000303451   -0.000018493   -0.000553353
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000969659 RMS     0.000322513
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 14:22:07 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001422451 RMS     0.000313488
 Search for a local minimum.
 Step number   9 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31349D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  1  0  0  0
     Eigenvalues ---   -0.00247   0.00024   0.00170   0.00239   0.00272
     Eigenvalues ---    0.00281   0.00286   0.00294   0.00786   0.01213
     Eigenvalues ---    0.01239   0.01332   0.01554   0.01774   0.02013
     Eigenvalues ---    0.02544   0.02765   0.02883   0.03490   0.03692
     Eigenvalues ---    0.03887   0.03961   0.04127   0.04687   0.04722
     Eigenvalues ---    0.04750   0.04771   0.04877   0.04898   0.04949
     Eigenvalues ---    0.05233   0.05305   0.05652   0.05834   0.06276
     Eigenvalues ---    0.07794   0.08225   0.08926   0.09369   0.12485
     Eigenvalues ---    0.12736   0.13238   0.13328   0.13413   0.15813
     Eigenvalues ---    0.15891   0.16178   0.16903   0.17532   0.17908
     Eigenvalues ---    0.21134   0.21259   0.23814   0.25181   0.29457
     Eigenvalues ---    0.30161   0.31163   0.31455   0.33235   0.33778
     Eigenvalues ---    0.35821   0.35947   0.36055   0.36144   0.36264
     Eigenvalues ---    0.36586   0.36889   0.37180   0.46923   0.47138
     Eigenvalues ---    0.47849   0.48052   0.50939   0.51541   0.55328
     Eigenvalues ---    0.56056   0.80708   0.82343
 Eigenvalue     1 is  -2.47D-03 should be greater than     0.000000 Eigenvector:
                          D46       D47       D45       D49       D50
   1                    0.25784   0.24934   0.24678   0.22894   0.22044
                          D48       A27       D44       D4        D52
   1                    0.21788   0.17732   0.16762  -0.16628   0.16605
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.48075152D-03 EMin=-2.46657455D-03
 I=     1 Eig=   -2.47D-03 Dot1= -1.04D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.04D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.41D-04.
 Quintic linear search produced a step of -0.12001.
 Iteration  1 RMS(Cart)=  0.12358433 RMS(Int)=  0.00472397
 Iteration  2 RMS(Cart)=  0.00792974 RMS(Int)=  0.00058861
 Iteration  3 RMS(Cart)=  0.00002440 RMS(Int)=  0.00058850
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00058850
 ITry= 1 IFail=0 DXMaxC= 4.74D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86921  -0.00075   0.00032  -0.00062   0.00056   2.86977
    R2        2.45962   0.00014   0.00000  -0.00064  -0.00064   2.45898
    R3        2.30562  -0.00091   0.00017  -0.00023   0.00036   2.30598
    R4        2.87560  -0.00049  -0.00016   0.00415   0.00399   2.87959
    R5        2.78035  -0.00033   0.00001  -0.00099  -0.00062   2.77973
    R6        2.05716   0.00020   0.00008  -0.00059  -0.00050   2.05666
    R7        2.04951  -0.00018   0.00006  -0.00057  -0.00052   2.04900
    R8        2.05049   0.00052  -0.00007   0.00093   0.00086   2.05135
    R9        2.05251   0.00012  -0.00004   0.00059   0.00055   2.05306
   R10        1.91244   0.00023   0.00007   0.00065   0.00072   1.91317
   R11        1.90812   0.00024   0.00002  -0.00065  -0.00063   1.90749
   R12        3.84586   0.00113  -0.00165   0.02681   0.02450   3.87036
   R13        1.81311   0.00033   0.00002   0.00001   0.00003   1.81315
   R14        3.83832   0.00026   0.00224  -0.03341  -0.03167   3.80665
   R15        4.59290  -0.00013   0.00095  -0.00218  -0.00122   4.59167
   R16        3.87210   0.00142   0.00163  -0.03452  -0.03307   3.83903
   R17        3.80468   0.00012  -0.00178   0.02076   0.01894   3.82362
   R18        2.85083  -0.00026  -0.00024   0.00187   0.00177   2.85261
   R19        2.45374  -0.00026  -0.00010   0.00106   0.00096   2.45470
   R20        2.31069  -0.00090   0.00001  -0.00078  -0.00065   2.31003
   R21        2.87647  -0.00057   0.00009  -0.00036  -0.00027   2.87619
   R22        2.78347   0.00015  -0.00011   0.00254   0.00247   2.78594
   R23        2.05739  -0.00044  -0.00001  -0.00148  -0.00149   2.05590
   R24        2.05258   0.00006   0.00000   0.00013   0.00013   2.05271
   R25        2.04948  -0.00015   0.00000  -0.00002  -0.00002   2.04946
   R26        2.04725   0.00001   0.00001  -0.00029  -0.00028   2.04698
   R27        1.91219  -0.00041   0.00001  -0.00123  -0.00122   1.91097
   R28        1.90731   0.00038  -0.00001   0.00035   0.00034   1.90765
   R29        1.82160  -0.00006   0.00001  -0.00009  -0.00008   1.82152
    A1        2.10082   0.00008   0.00052  -0.00387  -0.00331   2.09751
    A2        2.10885  -0.00010  -0.00075   0.00658   0.00574   2.11458
    A3        2.07251   0.00003   0.00020  -0.00227  -0.00206   2.07045
    A4        2.01467  -0.00076   0.00178  -0.02072  -0.01891   1.99576
    A5        1.86247   0.00062  -0.00071   0.00233   0.00148   1.86396
    A6        1.82133  -0.00012  -0.00092   0.01316   0.01226   1.83359
    A7        1.98478  -0.00022   0.00043  -0.00341  -0.00320   1.98158
    A8        1.90348   0.00065  -0.00009   0.00651   0.00648   1.90996
    A9        1.86476  -0.00013  -0.00081   0.00522   0.00449   1.86925
   A10        1.90048  -0.00011  -0.00002   0.00161   0.00158   1.90206
   A11        1.95639  -0.00067   0.00055  -0.00822  -0.00767   1.94872
   A12        1.94850  -0.00007  -0.00001   0.00318   0.00317   1.95167
   A13        1.89626   0.00025  -0.00029   0.00453   0.00425   1.90051
   A14        1.85556   0.00037  -0.00025   0.00238   0.00212   1.85768
   A15        1.90326   0.00029  -0.00004  -0.00281  -0.00285   1.90041
   A16        1.92727  -0.00036   0.00048  -0.00055   0.00017   1.92744
   A17        1.91211   0.00000   0.00003   0.00091   0.00105   1.91316
   A18        1.91049  -0.00059  -0.00230   0.01182   0.00788   1.91838
   A19        1.85504  -0.00001   0.00021  -0.00511  -0.00487   1.85017
   A20        1.92497   0.00043   0.00207  -0.03562  -0.03303   1.89194
   A21        1.93349   0.00054  -0.00041   0.02825   0.02821   1.96170
   A22        1.98481   0.00044  -0.00003  -0.00216  -0.00219   1.98261
   A23        1.99185   0.00030  -0.00167   0.01476   0.01126   2.00311
   A24        1.40524  -0.00027  -0.00035  -0.00273  -0.00168   1.40356
   A25        1.70216   0.00014  -0.00497   0.06711   0.06238   1.76454
   A26        1.73715   0.00032   0.00131  -0.00806  -0.00620   1.73095
   A27        2.82096  -0.00016   0.00574  -0.10639  -0.10083   2.72013
   A28        1.74512   0.00005   0.00025  -0.02641  -0.02598   1.71914
   A29        2.73158   0.00016  -0.00271   0.08697   0.08418   2.81576
   A30        1.60009   0.00010   0.00110  -0.01526  -0.00784   1.59224
   A31        1.80240  -0.00022   0.00258  -0.06192  -0.05924   1.74317
   A32        1.74894  -0.00001  -0.00107   0.04097   0.04058   1.78952
   A33        1.41472  -0.00015  -0.00038   0.01015   0.00967   1.42439
   A34        2.00994  -0.00002   0.00003  -0.00379  -0.00368   2.00626
   A35        2.13312   0.00025  -0.00006   0.00238   0.00218   2.13529
   A36        2.13945  -0.00023   0.00001   0.00120   0.00127   2.14072
   A37        1.98348  -0.00041  -0.00002   0.00089   0.00103   1.98452
   A38        1.87512   0.00023  -0.00010   0.00515   0.00494   1.88006
   A39        1.82591   0.00009   0.00003  -0.00467  -0.00469   1.82122
   A40        1.98320   0.00009   0.00034  -0.00595  -0.00568   1.97753
   A41        1.90644   0.00004  -0.00024   0.00236   0.00209   1.90853
   A42        1.88064  -0.00002  -0.00003   0.00241   0.00249   1.88313
   A43        1.94096  -0.00033   0.00024  -0.00260  -0.00236   1.93860
   A44        1.90481  -0.00008  -0.00008   0.00051   0.00043   1.90524
   A45        1.92874   0.00001  -0.00010   0.00165   0.00155   1.93030
   A46        1.89764   0.00026  -0.00003  -0.00083  -0.00087   1.89678
   A47        1.89649   0.00011  -0.00001   0.00068   0.00066   1.89715
   A48        1.89437   0.00004  -0.00002   0.00063   0.00061   1.89498
   A49        1.93920  -0.00055  -0.00030   0.00771   0.00695   1.94615
   A50        1.90490   0.00045  -0.00052   0.00519   0.00470   1.90960
   A51        1.92778   0.00040   0.00078  -0.01884  -0.01783   1.90995
   A52        1.92295  -0.00032   0.00014  -0.00145  -0.00117   1.92178
   A53        1.91349   0.00019  -0.00011   0.00485   0.00488   1.91836
   A54        1.85366  -0.00016   0.00003   0.00217   0.00212   1.85579
   A55        1.93767  -0.00010   0.00011   0.00115   0.00126   1.93894
   A56        2.00255   0.00020   0.00059  -0.01006  -0.00990   1.99264
    D1        0.60910   0.00020  -0.00623   0.08941   0.08301   0.69212
    D2        2.83324  -0.00014  -0.00492   0.07141   0.06626   2.89950
    D3       -1.47949  -0.00009  -0.00649   0.08391   0.07732  -1.40216
    D4       -2.58150   0.00020  -0.00703   0.09977   0.09267  -2.48883
    D5       -0.35737  -0.00014  -0.00572   0.08177   0.07592  -0.28145
    D6        1.61310  -0.00009  -0.00729   0.09427   0.08698   1.70008
    D7       -0.08184   0.00017   0.00028   0.02964   0.02995  -0.05189
    D8        3.10776   0.00017   0.00110   0.01924   0.02031   3.12807
    D9       -0.00264  -0.00013  -0.00085  -0.05515  -0.05662  -0.05926
   D10        3.09072  -0.00013  -0.00162  -0.04500  -0.04714   3.04358
   D11        3.10570  -0.00010   0.00342  -0.03451  -0.03107   3.07463
   D12        1.00712   0.00009   0.00345  -0.03606  -0.03259   0.97454
   D13       -1.13410   0.00025   0.00310  -0.02873  -0.02561  -1.15971
   D14        0.94447  -0.00012   0.00251  -0.01724  -0.01474   0.92973
   D15       -1.15411   0.00006   0.00254  -0.01879  -0.01625  -1.17036
   D16        2.98785   0.00022   0.00218  -0.01145  -0.00927   2.97858
   D17       -1.13459  -0.00027   0.00332  -0.02619  -0.02290  -1.15749
   D18        3.05002  -0.00009   0.00334  -0.02774  -0.02441   3.02561
   D19        0.90879   0.00008   0.00299  -0.02041  -0.01743   0.89136
   D20       -1.60286   0.00015   0.00779  -0.03044  -0.02248  -1.62534
   D21        2.64294   0.00036   0.00723  -0.02444  -0.01728   2.62566
   D22        0.51960   0.00007   0.00916  -0.06745  -0.05832   0.46127
   D23        0.63880  -0.00052   0.00989  -0.05832  -0.04832   0.59048
   D24       -1.39858  -0.00031   0.00933  -0.05232  -0.04312  -1.44170
   D25        2.76126  -0.00060   0.01126  -0.09533  -0.08417   2.67710
   D26        2.73981   0.00007   0.00948  -0.04868  -0.03907   2.70074
   D27        0.70243   0.00029   0.00893  -0.04267  -0.03387   0.66856
   D28       -1.42092  -0.00001   0.01085  -0.08568  -0.07492  -1.49584
   D29       -0.43344   0.00011  -0.00778   0.03474   0.02692  -0.40652
   D30        1.29329   0.00011  -0.00680  -0.00244  -0.00909   1.28420
   D31        3.12396  -0.00004  -0.00499  -0.05366  -0.05867   3.06529
   D32       -1.58295   0.00040  -0.00056  -0.06530  -0.06506  -1.64802
   D33        1.69041  -0.00044  -0.00739   0.01885   0.01122   1.70163
   D34       -2.86605  -0.00044  -0.00640  -0.01833  -0.02479  -2.89085
   D35       -1.03538  -0.00059  -0.00459  -0.06955  -0.07438  -1.10975
   D36        0.54089  -0.00015  -0.00016  -0.08119  -0.08077   0.46013
   D37       -2.54386   0.00014  -0.00608   0.00782   0.00145  -2.54241
   D38       -0.81714   0.00014  -0.00510  -0.02936  -0.03456  -0.85170
   D39        1.01354   0.00000  -0.00329  -0.08058  -0.08414   0.92940
   D40        2.58981   0.00044   0.00114  -0.09222  -0.09053   2.49927
   D41        0.25129   0.00012   0.00509   0.00901   0.01446   0.26575
   D42       -1.42512   0.00003   0.01029  -0.06337  -0.05298  -1.47810
   D43        1.85883   0.00028   0.00769  -0.02467  -0.01667   1.84216
   D44        3.10103   0.00001   0.01116  -0.10057  -0.09128   3.00975
   D45        3.10350  -0.00021   0.00686  -0.14807  -0.14132   2.96218
   D46        0.97957   0.00024   0.00722  -0.15470  -0.14758   0.83198
   D47       -1.05217  -0.00007   0.00706  -0.14961  -0.14271  -1.19488
   D48        1.56563  -0.00028   0.00510  -0.13073  -0.12557   1.44007
   D49       -0.55830   0.00017   0.00547  -0.13737  -0.13183  -0.69013
   D50       -2.59004  -0.00014   0.00530  -0.13227  -0.12695  -2.71699
   D51       -1.43190  -0.00003   0.00255  -0.09299  -0.09025  -1.52215
   D52        2.72735   0.00042   0.00291  -0.09963  -0.09651   2.63084
   D53        0.69561   0.00012   0.00275  -0.09453  -0.09164   0.60398
   D54        0.28662  -0.00004   0.00103  -0.04074  -0.03972   0.24690
   D55       -1.83731   0.00041   0.00139  -0.04738  -0.04598  -1.88329
   D56        2.41414   0.00010   0.00122  -0.04228  -0.04111   2.37303
   D57       -1.81032  -0.00055  -0.00628   0.03968   0.03293  -1.77739
   D58       -2.93118  -0.00019   0.00051  -0.05126  -0.04966  -2.98084
   D59        1.59862  -0.00026   0.00013  -0.02408  -0.02392   1.57470
   D60       -0.18148  -0.00001  -0.00258   0.04278   0.04004  -0.14144
   D61       -0.76345   0.00013  -0.00255  -0.01001  -0.01247  -0.77592
   D62       -2.97293   0.00013  -0.00290  -0.00689  -0.00964  -2.98258
   D63        1.31460   0.00001  -0.00283  -0.00967  -0.01239   1.30220
   D64        2.41682   0.00020  -0.00222  -0.00414  -0.00628   2.41053
   D65        0.20734   0.00020  -0.00257  -0.00102  -0.00345   0.20388
   D66       -1.78832   0.00008  -0.00251  -0.00380  -0.00620  -1.79452
   D67       -3.08342   0.00001   0.00130   0.00474   0.00603  -3.07739
   D68        0.01934  -0.00005   0.00097  -0.00113  -0.00016   0.01918
   D69        0.03198  -0.00005   0.00372  -0.03645  -0.03241  -0.00043
   D70       -3.06807   0.00002   0.00407  -0.03003  -0.02563  -3.09370
   D71       -1.08358  -0.00002   0.00034  -0.01342  -0.01305  -1.09663
   D72        3.10614  -0.00009   0.00029  -0.01110  -0.01078   3.09537
   D73        1.02425  -0.00009   0.00042  -0.01319  -0.01274   1.01151
   D74        1.06790   0.00003   0.00046  -0.01052  -0.01011   1.05779
   D75       -1.02556  -0.00003   0.00040  -0.00819  -0.00784  -1.03340
   D76       -3.10745  -0.00004   0.00054  -0.01029  -0.00980  -3.11725
   D77       -3.11499   0.00009   0.00047  -0.00970  -0.00920  -3.12419
   D78        1.07473   0.00003   0.00042  -0.00737  -0.00693   1.06780
   D79       -1.00716   0.00002   0.00055  -0.00946  -0.00889  -1.01605
   D80       -0.32893  -0.00003   0.00034   0.03315   0.03366  -0.29527
   D81        1.78444  -0.00004  -0.00042   0.04382   0.04344   1.82788
   D82       -2.46474  -0.00030  -0.00036   0.04847   0.04822  -2.41652
   D83       -2.53857   0.00026   0.00021   0.03224   0.03255  -2.50602
   D84       -0.42520   0.00025  -0.00055   0.04291   0.04234  -0.38287
   D85        1.60880  -0.00001  -0.00050   0.04756   0.04711   1.65591
   D86        1.62982   0.00017   0.00032   0.03136   0.03178   1.66160
   D87       -2.54000   0.00016  -0.00044   0.04203   0.04157  -2.49843
   D88       -0.50600  -0.00010  -0.00039   0.04668   0.04635  -0.45965
         Item               Value     Threshold  Converged?
 Maximum Force            0.001422     0.000450     NO 
 RMS     Force            0.000313     0.000300     NO 
 Maximum Displacement     0.474398     0.001800     NO 
 RMS     Displacement     0.124608     0.001200     NO 
 Predicted change in Energy=-4.761090D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 14:22:07 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.728264   -0.389980   -0.939598
      2          6           0        2.888217    0.284521    0.411572
      3          6           0        4.045254    1.273236    0.487140
      4          1           0        4.037953    1.750892    1.460516
      5          1           0        3.969753    2.037546   -0.279995
      6          1           0        5.007302    0.776848    0.395496
      7          7           0        1.585035    0.878609    0.747034
      8          1           0        3.059938   -0.528224    1.114730
      9          1           0        1.546760    1.842795    0.440695
     10          1           0        1.470551    0.900354    1.749683
     11          8           0        3.777397   -0.766002   -1.611270
     12          1           0        4.607179   -0.532676   -1.189829
     13          8           0        1.623343   -0.627765   -1.399677
     14         29           0        0.085092   -0.156631   -0.187408
     15         17           0        0.030938   -2.195601    1.133062
     16          6           0       -2.395732   -0.214485   -1.394041
     17          6           0       -2.767319    0.434346   -0.082692
     18          6           0       -3.747001    1.590074   -0.227776
     19          1           0       -3.314766    2.397512   -0.811857
     20          1           0       -3.998270    1.969469    0.756665
     21          1           0       -4.657350    1.259365   -0.712799
     22          7           0       -1.517093    0.811921    0.601271
     23          1           0       -3.233961   -0.364009    0.490442
     24          1           0       -1.372310    1.810531    0.534769
     25          1           0       -1.586310    0.600121    1.585856
     26          8           0       -3.392120   -0.436372   -2.197353
     27          1           0       -3.101733   -0.901854   -2.989893
     28          8           0       -1.249731   -0.549342   -1.656443
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518617   0.000000
     3  C    2.556625   1.523812   0.000000
     4  H    3.472631   2.138322   1.084283   0.000000
     5  H    2.805219   2.172805   1.085525   1.765276   0.000000
     6  H    2.887556   2.175584   1.086432   1.738581   1.766962
     7  N    2.400212   1.470972   2.505185   2.699396   2.843379
     8  H    2.085518   1.088336   2.147085   2.504087   3.058790
     9  H    2.878618   2.056349   2.563011   2.693422   2.535393
    10  H    3.237134   2.044399   2.891739   2.720035   3.414500
    11  O    1.301236   2.446656   2.938293   3.979763   3.109530
    12  H    1.900869   2.487393   2.527707   3.544436   2.800027
    13  O    1.220272   2.390145   3.611030   4.434981   3.723333
    14  Cu   2.758006   2.900155   4.264085   4.688220   4.462463
    15  Cl   3.851202   3.851701   5.344603   5.633668   5.952355
    16  C    5.147101   5.606190   6.873024   7.307771   6.843402
    17  C    5.622742   5.679070   6.887641   7.101163   6.928010
    18  C    6.808550   6.792595   7.831394   7.967541   7.729894
    19  H    6.656172   6.666220   7.557862   7.722970   7.312774
    20  H    7.327385   7.098017   8.078098   8.069948   8.035465
    21  H    7.570935   7.690910   8.784951   8.976257   8.672934
    22  N    4.673531   4.440821   5.582610   5.698991   5.690717
    23  H    6.131379   6.156936   7.461069   7.635089   7.632465
    24  H    4.881671   4.527248   5.444351   5.489218   5.408605
    25  H    5.096446   4.636802   5.777090   5.742153   6.034685
    26  O    6.248455   6.838772   8.089734   8.565636   7.999607
    27  H    6.201176   6.989774   8.240158   8.821469   8.123394
    28  O    4.045207   4.700492   5.996132   6.554854   5.985784
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441779   0.000000
     8  H    2.452088   2.071164   0.000000
     9  H    3.621275   1.012404   2.892362   0.000000
    10  H    3.789153   1.009398   2.229384   1.614760   0.000000
    11  O    2.814279   3.615632   2.828844   3.999015   4.403894
    12  H    2.094805   3.857009   2.775782   4.203289   4.531307
    13  O    4.080044   2.622785   2.897577   3.081639   3.503849
    14  Cu   5.043740   2.048105   3.268540   2.555131   2.605577
    15  Cl   5.843258   3.466267   3.457648   4.368722   3.469531
    16  C    7.680501   4.650330   6.013045   4.810603   5.106271
    17  C    7.796839   4.452955   6.026383   4.568254   4.640507
    18  C    8.814059   5.466905   7.254235   5.341782   5.622180
    19  H    8.563939   5.361460   7.273824   5.050845   5.630472
    20  H    9.091376   5.688881   7.495665   5.555470   5.660132
    21  H    9.739950   6.422107   8.129691   6.337343   6.613915
    22  N    6.527733   3.106267   4.796753   3.236615   3.201981
    23  H    8.320395   4.983238   6.326916   5.265714   5.031573
    24  H    6.464313   3.107962   5.044894   2.920764   3.222778
    25  H    6.702529   3.292204   4.804450   3.559741   3.075935
    26  O    8.873841   5.930486   7.253095   6.045365   6.404022
    27  H    8.946248   6.253037   7.413078   6.396133   6.827687
    28  O    6.717120   3.981413   5.123777   4.235643   4.593827
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959475   0.000000
    13  O    2.168831   2.992717   0.000000
    14  Cu   4.003977   4.647099   2.014393   0.000000
    15  Cl   4.859122   5.394732   3.377666   2.429809   0.000000
    16  C    6.201523   7.013111   4.040272   2.759312   4.024897
    17  C    6.827202   7.519582   4.705363   2.914871   4.028017
    18  C    8.005106   8.673174   5.927289   4.211597   5.518699
    19  H    7.806769   8.454944   5.820889   4.297978   6.006091
    20  H    8.576183   9.170787   6.557284   4.699513   5.807237
    21  H    8.720912   9.448305   6.593949   4.977131   6.109340
    22  N    5.951201   6.520942   3.992346   2.031528   3.424090
    23  H    7.330615   8.020925   5.218766   3.393906   3.798322
    24  H    6.145200   6.649748   4.319873   2.552507   4.286742
    25  H    6.391968   6.880913   4.552250   2.551612   3.261376
    26  O    7.200981   8.063075   5.082105   4.026057   5.089585
    27  H    7.017228   7.924888   4.993021   4.308728   5.337243
    28  O    5.031997   5.875492   2.885590   2.023373   3.483047
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509535   0.000000
    18  C    2.538215   1.522016   0.000000
    19  H    2.829503   2.164578   1.086247   0.000000
    20  H    3.458803   2.139244   1.084528   1.763706   0.000000
    21  H    2.784105   2.156364   1.083213   1.762873   1.760101
    22  N    2.409728   1.474257   2.503065   2.782562   2.742318
    23  H    2.067912   1.087937   2.144175   3.054260   2.469851
    24  H    2.977984   2.054554   2.503844   2.435381   2.640107
    25  H    3.193514   2.050931   2.989625   3.459364   2.894862
    26  O    1.298974   2.370721   2.848097   3.155388   3.857682
    27  H    1.875542   3.216999   3.775628   3.959171   4.804682
    28  O    1.222417   2.397376   3.585325   3.696166   4.440943
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433395   0.000000
    23  H    2.471673   2.083922   0.000000
    24  H    3.556922   1.011240   2.862924   0.000000
    25  H    3.892262   1.009484   2.200962   1.617305   0.000000
    26  O    2.584614   3.592528   2.693416   4.073413   4.318326
    27  H    3.503708   4.283056   3.524130   4.771916   5.048754
    28  O    3.971619   2.649867   2.929272   3.222645   3.456451
                   26         27         28
    26  O    0.000000
    27  H    0.963908   0.000000
    28  O    2.212505   2.309170   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.16D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.546018    0.667167    0.633606
      2          6           0        2.807677   -0.668399   -0.040187
      3          6           0        3.929163   -1.482629    0.593297
      4          1           0        3.996069   -2.441230    0.091024
      5          1           0        3.753236   -1.651597    1.651060
      6          1           0        4.896026   -1.002755    0.469880
      7          7           0        1.520834   -1.379335   -0.088782
      8          1           0        3.075086   -0.420195   -1.065546
      9          1           0        1.418027   -1.979841    0.719788
     10          1           0        1.500803   -1.989255   -0.892822
     11          8           0        3.540282    1.392916    1.055439
     12          1           0        4.396910    0.977765    0.935317
     13          8           0        1.412189    1.101590    0.755141
     14         29           0       -0.021156   -0.031380   -0.093197
     15         17           0        0.125364    0.839636   -2.356786
     16          6           0       -2.600961    0.661179    0.598735
     17          6           0       -2.870907   -0.643835   -0.110323
     18          6           0       -3.902149   -1.518120    0.588746
     19          1           0       -3.557277   -1.816564    1.574610
     20          1           0       -4.073259   -2.410024   -0.004069
     21          1           0       -4.841315   -0.988916    0.694857
     22          7           0       -1.576573   -1.319176   -0.315382
     23          1           0       -3.251378   -0.347181   -1.085436
     24          1           0       -1.475899   -2.083816    0.338681
     25          1           0       -1.544602   -1.728482   -1.237610
     26          8           0       -3.659817    1.287296    1.016029
     27          1           0       -3.428474    2.137000    1.407951
     28          8           0       -1.473215    1.115536    0.725428
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8904934      0.2943067      0.2929114
 Leave Link  202 at Thu Jul  1 14:22:07 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.5470151067 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.92D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.85%
 GePol: Cavity surface area                          =    297.908 Ang**2
 GePol: Cavity volume                                =    306.417 Ang**3
 Leave Link  301 at Thu Jul  1 14:22:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.39D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 14:22:09 2021, MaxMem=  4294967296 cpu:        30.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 14:22:10 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997160   -0.075266   -0.002147    0.001452 Ang=  -8.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05021498979    
 Leave Link  401 at Thu Jul  1 14:22:26 2021, MaxMem=  4294967296 cpu:       241.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2183.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.21D-15 for   1719   1273.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2183.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.77D-08 for   1413   1376.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for   1001.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.34D-15 for   2167    624.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    384.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.90D-16 for   2164   1969.
 E= -2747.55489942538    
 DIIS: error= 4.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55489942538     IErMin= 1 ErrMin= 4.24D-03
 ErrMax= 4.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-01 BMatP= 1.09D-01
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.36D-03 MaxDP=4.57D-01              OVMax= 3.06D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.08D-03    CP:  9.76D-01
 E= -2747.58780774106     Delta-E=       -0.032908315683 Rises=F Damp=F
 DIIS: error= 6.88D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58780774106     IErMin= 2 ErrMin= 6.88D-04
 ErrMax= 6.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 1.09D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.999D-01 0.110D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.72D-04 MaxDP=6.55D-02 DE=-3.29D-02 OVMax= 1.03D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.58D-04    CP:  9.80D-01  1.09D+00
 E= -2747.58916581659     Delta-E=       -0.001358075525 Rises=F Damp=F
 DIIS: error= 2.75D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58916581659     IErMin= 3 ErrMin= 2.75D-04
 ErrMax= 2.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 2.38D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03
 Coeff-Com: -0.324D-01 0.236D+00 0.796D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.323D-01 0.235D+00 0.797D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=2.58D-02 DE=-1.36D-03 OVMax= 3.32D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.62D-04    CP:  9.77D-01  1.09D+00  9.01D-01
 E= -2747.58925887225     Delta-E=       -0.000093055665 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58925887225     IErMin= 4 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 3.64D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
 Coeff-Com:  0.188D-02-0.870D-01 0.433D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.187D-02-0.868D-01 0.432D+00 0.653D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=1.95D-02 DE=-9.31D-05 OVMax= 2.63D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.83D-05    CP:  9.79D-01  1.09D+00  1.03D+00  8.02D-01
 E= -2747.58932334483     Delta-E=       -0.000064472573 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58932334483     IErMin= 5 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.07D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
 Coeff-Com:  0.240D-02-0.431D-01 0.105D+00 0.219D+00 0.717D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.239D-02-0.431D-01 0.105D+00 0.219D+00 0.717D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.58D-05 MaxDP=5.89D-03 DE=-6.45D-05 OVMax= 2.21D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.79D-05    CP:  9.79D-01  1.09D+00  1.03D+00  9.22D-01  1.21D+00
 E= -2747.58934570836     Delta-E=       -0.000022363532 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58934570836     IErMin= 6 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 2.15D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
 Coeff-Com: -0.442D-04 0.224D-01-0.144D+00-0.201D+00 0.237D+00 0.109D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.441D-04 0.224D-01-0.144D+00-0.201D+00 0.236D+00 0.109D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.73D-05 MaxDP=8.80D-03 DE=-2.24D-05 OVMax= 3.86D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.62D-05    CP:  9.79D-01  1.09D+00  1.05D+00  1.00D+00  2.02D+00
                    CP:  1.63D+00
 E= -2747.58937934096     Delta-E=       -0.000033632596 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58937934096     IErMin= 7 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.50D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
 Coeff-Com: -0.164D-02 0.351D-01-0.103D+00-0.197D+00-0.442D+00 0.258D+00
 Coeff-Com:  0.145D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.164D-02 0.351D-01-0.103D+00-0.196D+00-0.442D+00 0.258D+00
 Coeff:      0.145D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.40D-02 DE=-3.36D-05 OVMax= 6.20D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.60D-05    CP:  9.79D-01  1.08D+00  1.04D+00  1.23D+00  2.99D+00
                    CP:  3.00D+00  2.09D+00
 E= -2747.58942403802     Delta-E=       -0.000044697068 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58942403802     IErMin= 8 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 1.11D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com: -0.108D-02-0.240D-02 0.102D+00 0.105D+00-0.551D+00-0.113D+01
 Coeff-Com:  0.922D+00 0.156D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.108D-02-0.239D-02 0.102D+00 0.105D+00-0.551D+00-0.113D+01
 Coeff:      0.920D+00 0.156D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=2.36D-02 DE=-4.47D-05 OVMax= 1.07D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  9.79D-01  1.08D+00  1.05D+00  1.50D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58947830361     Delta-E=       -0.000054265587 Rises=F Damp=F
 DIIS: error= 6.98D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58947830361     IErMin= 9 ErrMin= 6.98D-05
 ErrMax= 6.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 8.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.868D-03-0.360D-01 0.167D+00 0.258D+00 0.513D-01-0.104D+01
 Coeff-Com: -0.725D+00 0.107D+01 0.126D+01
 Coeff:      0.868D-03-0.360D-01 0.167D+00 0.258D+00 0.513D-01-0.104D+01
 Coeff:     -0.725D+00 0.107D+01 0.126D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.03D-04 MaxDP=2.54D-02 DE=-5.43D-05 OVMax= 1.21D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.88D-05    CP:  9.79D-01  1.07D+00  1.06D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2747.58950701557     Delta-E=       -0.000028711956 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58950701557     IErMin=10 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 3.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-03-0.154D-01 0.485D-01 0.894D-01 0.169D+00-0.208D+00
 Coeff-Com: -0.530D+00 0.917D-01 0.565D+00 0.791D+00
 Coeff:      0.621D-03-0.154D-01 0.485D-01 0.894D-01 0.169D+00-0.208D+00
 Coeff:     -0.530D+00 0.917D-01 0.565D+00 0.791D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.42D-05 MaxDP=6.56D-03 DE=-2.87D-05 OVMax= 2.99D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  9.79D-01  1.07D+00  1.06D+00  1.92D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.11D+00
 E= -2747.58950934900     Delta-E=       -0.000002333438 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58950934900     IErMin=11 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 8.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.848D-04 0.465D-02-0.237D-01-0.369D-01 0.157D-01 0.125D+00
 Coeff-Com:  0.123D+00-0.221D+00-0.142D+00 0.333D-01 0.112D+01
 Coeff:     -0.848D-04 0.465D-02-0.237D-01-0.369D-01 0.157D-01 0.125D+00
 Coeff:      0.123D+00-0.221D+00-0.142D+00 0.333D-01 0.112D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.60D-05 MaxDP=4.57D-03 DE=-2.33D-06 OVMax= 9.85D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.81D-06    CP:  9.79D-01  1.07D+00  1.06D+00  1.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.08D+00
                    CP:  2.05D+00
 E= -2747.58950974579     Delta-E=       -0.000000396788 Rises=F Damp=F
 DIIS: error= 7.62D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58950974579     IErMin=12 ErrMin= 7.62D-06
 ErrMax= 7.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 1.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.271D-02-0.861D-02-0.177D-01-0.185D-01 0.208D-01
 Coeff-Com:  0.118D+00-0.679D-01-0.717D-01-0.147D+00 0.281D+00 0.909D+00
 Coeff:     -0.105D-03 0.271D-02-0.861D-02-0.177D-01-0.185D-01 0.208D-01
 Coeff:      0.118D+00-0.679D-01-0.717D-01-0.147D+00 0.281D+00 0.909D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.75D-06 MaxDP=1.33D-03 DE=-3.97D-07 OVMax= 3.73D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.80D-06    CP:  9.79D-01  1.07D+00  1.06D+00  1.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.07D+00
                    CP:  2.33D+00  1.22D+00
 E= -2747.58950986327     Delta-E=       -0.000000117474 Rises=F Damp=F
 DIIS: error= 6.38D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58950986327     IErMin=13 ErrMin= 6.38D-06
 ErrMax= 6.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 7.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-04-0.117D-02 0.577D-02 0.830D-02-0.311D-03-0.336D-01
 Coeff-Com: -0.224D-01 0.342D-01 0.451D-01-0.103D-01-0.200D+00 0.114D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.267D-04-0.117D-02 0.577D-02 0.830D-02-0.311D-03-0.336D-01
 Coeff:     -0.224D-01 0.342D-01 0.451D-01-0.103D-01-0.200D+00 0.114D+00
 Coeff:      0.106D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=4.45D-04 DE=-1.17D-07 OVMax= 1.92D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  9.79D-01  1.07D+00  1.06D+00  1.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.07D+00
                    CP:  2.39D+00  1.34D+00  1.77D+00
 E= -2747.58950994287     Delta-E=       -0.000000079605 Rises=F Damp=F
 DIIS: error= 5.57D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58950994287     IErMin=14 ErrMin= 5.57D-06
 ErrMax= 5.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 4.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-04-0.512D-03-0.369D-03 0.356D-02 0.644D-02 0.313D-01
 Coeff-Com: -0.631D-01 0.279D-01-0.495D-02 0.109D+00-0.186D+00-0.952D+00
 Coeff-Com: -0.259D+00 0.229D+01
 Coeff:      0.351D-04-0.512D-03-0.369D-03 0.356D-02 0.644D-02 0.313D-01
 Coeff:     -0.631D-01 0.279D-01-0.495D-02 0.109D+00-0.186D+00-0.952D+00
 Coeff:     -0.259D+00 0.229D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.21D-06 MaxDP=9.06D-04 DE=-7.96D-08 OVMax= 5.53D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  9.79D-01  1.07D+00  1.06D+00  1.97D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.07D+00
                    CP:  2.65D+00  1.71D+00  3.00D+00  3.00D+00
 E= -2747.58951010043     Delta-E=       -0.000000157564 Rises=F Damp=F
 DIIS: error= 3.47D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58951010043     IErMin=15 ErrMin= 3.47D-06
 ErrMax= 3.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-04 0.159D-02-0.774D-02-0.110D-01 0.716D-04 0.474D-01
 Coeff-Com:  0.267D-01-0.451D-01-0.582D-01 0.158D-01 0.218D+00-0.162D+00
 Coeff-Com: -0.996D+00 0.238D+00 0.173D+01
 Coeff:     -0.351D-04 0.159D-02-0.774D-02-0.110D-01 0.716D-04 0.474D-01
 Coeff:      0.267D-01-0.451D-01-0.582D-01 0.158D-01 0.218D+00-0.162D+00
 Coeff:     -0.996D+00 0.238D+00 0.173D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.39D-06 MaxDP=9.77D-04 DE=-1.58D-07 OVMax= 5.95D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  9.79D-01  1.07D+00  1.06D+00  1.97D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00  1.08D+00
                    CP:  2.71D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58951018351     Delta-E=       -0.000000083074 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58951018351     IErMin=16 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-04 0.783D-03-0.340D-02-0.554D-02-0.669D-03 0.156D-01
 Coeff-Com:  0.210D-01-0.265D-01-0.251D-01-0.866D-02 0.172D+00 0.176D+00
 Coeff-Com: -0.457D+00-0.509D+00 0.871D+00 0.780D+00
 Coeff:     -0.202D-04 0.783D-03-0.340D-02-0.554D-02-0.669D-03 0.156D-01
 Coeff:      0.210D-01-0.265D-01-0.251D-01-0.866D-02 0.172D+00 0.176D+00
 Coeff:     -0.457D+00-0.509D+00 0.871D+00 0.780D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.21D-06 MaxDP=5.44D-04 DE=-8.31D-08 OVMax= 1.83D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  9.79D-01  1.07D+00  1.06D+00  1.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.10D+00
                    CP:  2.63D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00
 E= -2747.58951019245     Delta-E=       -0.000000008945 Rises=F Damp=F
 DIIS: error= 4.88D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58951019245     IErMin=17 ErrMin= 4.88D-07
 ErrMax= 4.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 4.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.895D-06-0.140D-04 0.205D-03 0.118D-03-0.127D-02-0.157D-02
 Coeff-Com: -0.124D-03 0.238D-02-0.123D-02-0.543D-02 0.233D-01 0.128D+00
 Coeff-Com:  0.790D-01-0.286D+00-0.142D+00 0.313D+00 0.892D+00
 Coeff:     -0.895D-06-0.140D-04 0.205D-03 0.118D-03-0.127D-02-0.157D-02
 Coeff:     -0.124D-03 0.238D-02-0.123D-02-0.543D-02 0.233D-01 0.128D+00
 Coeff:      0.790D-01-0.286D+00-0.142D+00 0.313D+00 0.892D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=3.75D-04 DE=-8.94D-09 OVMax= 6.37D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.77D-07    CP:  9.79D-01  1.07D+00  1.06D+00  1.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.11D+00
                    CP:  2.56D+00  1.69D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00  1.38D+00
 E= -2747.58951019375     Delta-E=       -0.000000001295 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58951019375     IErMin=18 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-05-0.150D-03 0.730D-03 0.120D-02-0.969D-03-0.286D-02
 Coeff-Com: -0.508D-02 0.858D-02 0.280D-02-0.372D-03-0.352D-01-0.270D-02
 Coeff-Com:  0.135D+00 0.262D-01-0.239D+00-0.731D-01 0.262D+00 0.923D+00
 Coeff:      0.280D-05-0.150D-03 0.730D-03 0.120D-02-0.969D-03-0.286D-02
 Coeff:     -0.508D-02 0.858D-02 0.280D-02-0.372D-03-0.352D-01-0.270D-02
 Coeff:      0.135D+00 0.262D-01-0.239D+00-0.731D-01 0.262D+00 0.923D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.54D-07 MaxDP=9.57D-05 DE=-1.30D-09 OVMax= 1.74D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.79D-01  1.07D+00  1.06D+00  1.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.11D+00
                    CP:  2.55D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  1.49D+00  1.36D+00
 E= -2747.58951019392     Delta-E=       -0.000000000169 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58951019392     IErMin=19 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.589D-06-0.359D-04 0.180D-03 0.312D-03-0.100D-03-0.890D-03
 Coeff-Com: -0.942D-03 0.199D-02 0.102D-02 0.637D-04-0.129D-01-0.179D-01
 Coeff-Com:  0.240D-01 0.391D-01-0.330D-01-0.466D-01-0.593D-01 0.213D+00
 Coeff-Com:  0.892D+00
 Coeff:      0.589D-06-0.359D-04 0.180D-03 0.312D-03-0.100D-03-0.890D-03
 Coeff:     -0.942D-03 0.199D-02 0.102D-02 0.637D-04-0.129D-01-0.179D-01
 Coeff:      0.240D-01 0.391D-01-0.330D-01-0.466D-01-0.593D-01 0.213D+00
 Coeff:      0.892D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.97D-08 MaxDP=1.36D-05 DE=-1.69D-10 OVMax= 2.87D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.29D-08    CP:  9.79D-01  1.07D+00  1.06D+00  1.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.11D+00
                    CP:  2.56D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  1.50D+00  1.36D+00  1.12D+00
 E= -2747.58951019397     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 5.00D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58951019397     IErMin=20 ErrMin= 5.00D-08
 ErrMax= 5.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06 0.117D-04-0.596D-04-0.996D-04 0.153D-03 0.159D-03
 Coeff-Com:  0.498D-03-0.863D-03-0.518D-04 0.968D-04 0.242D-02-0.296D-02
 Coeff-Com: -0.139D-01 0.376D-02 0.258D-01 0.105D-02-0.434D-01-0.873D-01
 Coeff-Com:  0.143D+00 0.971D+00
 Coeff:     -0.166D-06 0.117D-04-0.596D-04-0.996D-04 0.153D-03 0.159D-03
 Coeff:      0.498D-03-0.863D-03-0.518D-04 0.968D-04 0.242D-02-0.296D-02
 Coeff:     -0.139D-01 0.376D-02 0.258D-01 0.105D-02-0.434D-01-0.873D-01
 Coeff:      0.143D+00 0.971D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=6.14D-06 DE=-5.28D-11 OVMax= 1.12D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58951019402     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58951019402     IErMin=20 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 4.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.650D-04-0.112D-03 0.109D-03 0.297D-03 0.354D-03
 Coeff-Com: -0.885D-03-0.235D-03 0.124D-03 0.472D-02 0.445D-02-0.120D-01
 Coeff-Com: -0.104D-01 0.182D-01 0.140D-01 0.428D-02-0.961D-01-0.221D+00
 Coeff-Com:  0.361D+00 0.934D+00
 Coeff:      0.112D-04-0.650D-04-0.112D-03 0.109D-03 0.297D-03 0.354D-03
 Coeff:     -0.885D-03-0.235D-03 0.124D-03 0.472D-02 0.445D-02-0.120D-01
 Coeff:     -0.104D-01 0.182D-01 0.140D-01 0.428D-02-0.961D-01-0.221D+00
 Coeff:      0.361D+00 0.934D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.33D-08 MaxDP=5.64D-06 DE=-4.46D-11 OVMax= 1.13D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.26D-08    CP:  1.00D+00
 E= -2747.58951019392     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 3.75D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58951019402     IErMin=20 ErrMin= 3.75D-08
 ErrMax= 3.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 2.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-05 0.137D-04-0.107D-03 0.335D-04-0.131D-03 0.370D-03
 Coeff-Com: -0.118D-03-0.145D-03-0.127D-02 0.118D-02 0.668D-02-0.781D-03
 Coeff-Com: -0.124D-01-0.180D-02 0.163D-01 0.497D-01-0.325D-01-0.482D+00
 Coeff-Com: -0.179D+00 0.164D+01
 Coeff:      0.664D-05 0.137D-04-0.107D-03 0.335D-04-0.131D-03 0.370D-03
 Coeff:     -0.118D-03-0.145D-03-0.127D-02 0.118D-02 0.668D-02-0.781D-03
 Coeff:     -0.124D-01-0.180D-02 0.163D-01 0.497D-01-0.325D-01-0.482D+00
 Coeff:     -0.179D+00 0.164D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.59D-08 MaxDP=4.48D-06 DE= 9.64D-11 OVMax= 1.75D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  2.03D+00
 E= -2747.58951019396     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 2.85D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58951019402     IErMin=20 ErrMin= 2.85D-08
 ErrMax= 2.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 1.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-05-0.300D-04-0.415D-05-0.108D-04 0.183D-03-0.523D-05
 Coeff-Com: -0.693D-04-0.179D-02-0.289D-02 0.372D-02 0.637D-02-0.581D-02
 Coeff-Com: -0.693D-02-0.783D-02 0.410D-01 0.130D+00-0.104D+00-0.527D+00
 Coeff-Com: -0.299D+00 0.177D+01
 Coeff:      0.613D-05-0.300D-04-0.415D-05-0.108D-04 0.183D-03-0.523D-05
 Coeff:     -0.693D-04-0.179D-02-0.289D-02 0.372D-02 0.637D-02-0.581D-02
 Coeff:     -0.693D-02-0.783D-02 0.410D-01 0.130D+00-0.104D+00-0.527D+00
 Coeff:     -0.299D+00 0.177D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.17D-08 MaxDP=6.25D-06 DE=-4.55D-11 OVMax= 2.08D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  1.00D+00  2.43D+00  2.56D+00
 E= -2747.58951019387     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 1.81D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58951019402     IErMin=20 ErrMin= 1.81D-08
 ErrMax= 1.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 7.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.770D-04-0.563D-04 0.556D-04-0.189D-03 0.147D-03 0.118D-03
 Coeff-Com:  0.151D-03-0.187D-02-0.283D-02 0.310D-02 0.517D-02-0.182D-02
 Coeff-Com: -0.124D-01-0.147D-01 0.689D-01 0.278D+00-0.877D-01-0.118D+01
 Coeff-Com:  0.645D+00 0.130D+01
 Coeff:      0.770D-04-0.563D-04 0.556D-04-0.189D-03 0.147D-03 0.118D-03
 Coeff:      0.151D-03-0.187D-02-0.283D-02 0.310D-02 0.517D-02-0.182D-02
 Coeff:     -0.124D-01-0.147D-01 0.689D-01 0.278D+00-0.877D-01-0.118D+01
 Coeff:      0.645D+00 0.130D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.58D-08 MaxDP=4.54D-06 DE= 9.55D-11 OVMax= 1.87D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  2.74D+00  3.00D+00  1.79D+00
 E= -2747.58951019389     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 8.98D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58951019402     IErMin=20 ErrMin= 8.98D-09
 ErrMax= 8.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 3.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.867D-05 0.755D-05-0.571D-04-0.267D-06 0.283D-04 0.764D-03
 Coeff-Com:  0.141D-02-0.146D-02-0.299D-02 0.221D-02 0.294D-02 0.430D-02
 Coeff-Com: -0.178D-01-0.600D-01 0.482D-01 0.246D+00 0.141D+00-0.877D+00
 Coeff-Com:  0.496D-01 0.146D+01
 Coeff:     -0.867D-05 0.755D-05-0.571D-04-0.267D-06 0.283D-04 0.764D-03
 Coeff:      0.141D-02-0.146D-02-0.299D-02 0.221D-02 0.294D-02 0.430D-02
 Coeff:     -0.178D-01-0.600D-01 0.482D-01 0.246D+00 0.141D+00-0.877D+00
 Coeff:      0.496D-01 0.146D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=2.09D-06 DE=-1.82D-11 OVMax= 1.22D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.63D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.00D+00  1.76D+00
 E= -2747.58951019394     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 3.03D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58951019402     IErMin=20 ErrMin= 3.03D-09
 ErrMax= 3.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 1.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04-0.252D-05-0.278D-04-0.222D-04 0.449D-03 0.119D-02
 Coeff-Com: -0.597D-03-0.257D-02 0.135D-02 0.237D-02 0.275D-02-0.105D-01
 Coeff-Com: -0.407D-01-0.130D-01 0.137D+00 0.266D+00-0.485D+00-0.286D+00
 Coeff-Com:  0.499D+00 0.927D+00
 Coeff:     -0.101D-04-0.252D-05-0.278D-04-0.222D-04 0.449D-03 0.119D-02
 Coeff:     -0.597D-03-0.257D-02 0.135D-02 0.237D-02 0.275D-02-0.105D-01
 Coeff:     -0.407D-01-0.130D-01 0.137D+00 0.266D+00-0.485D+00-0.286D+00
 Coeff:      0.499D+00 0.927D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.90D-09 MaxDP=9.04D-07 DE=-5.09D-11 OVMax= 4.71D-07

 Error on total polarization charges =  0.01482
 SCF Done:  E(UBHandHLYP) =  -2747.58951019     A.U. after   26 cycles
            NFock= 26  Conv=0.79D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739174008546D+03 PE=-9.638345009113D+03 EE= 2.586034475266D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 14:26:14 2021, MaxMem=  4294967296 cpu:      3614.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15852304D+03


 **** Warning!!: The largest beta MO coefficient is  0.15581965D+03

 Leave Link  801 at Thu Jul  1 14:26:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 14:26:16 2021, MaxMem=  4294967296 cpu:        23.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 14:26:16 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     278
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 14:30:34 2021, MaxMem=  4294967296 cpu:      4100.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.73D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-03 6.14D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.53D-05 8.01D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-07 4.30D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-09 3.66D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.19D-11 2.81D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.71D-13 2.25D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-15 3.21D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-16 1.77D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.64D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 14:48:02 2021, MaxMem=  4294967296 cpu:     16744.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     278
 Leave Link  701 at Thu Jul  1 14:48:12 2021, MaxMem=  4294967296 cpu:       158.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 14:48:12 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 14:51:39 2021, MaxMem=  4294967296 cpu:      3279.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.00592067D-01-4.57961722D+00 3.10393842D+00
 Polarizability= 1.83124290D+02-3.31133955D-01 1.47599438D+02
                -3.46282171D-01 3.01968840D+00 1.37756895D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000435540   -0.000596696    0.000793444
      2        6          -0.000463025    0.000930536   -0.000986225
      3        6           0.000400694   -0.000612852    0.000147720
      4        1          -0.000491112    0.000124338   -0.000114814
      5        1          -0.000290547    0.000289458    0.000139138
      6        1          -0.000317076   -0.000114596   -0.000341300
      7        7           0.000296427    0.000900061    0.000532081
      8        1          -0.000095988   -0.000274819   -0.000369916
      9        1           0.001293783   -0.000224165   -0.000219071
     10        1           0.000005821   -0.000541738    0.000503516
     11        8          -0.000064349    0.000272028    0.000202191
     12        1           0.000554794   -0.000145502   -0.000317127
     13        8           0.000641167    0.000117181    0.000205832
     14       29           0.001175791   -0.000735616   -0.000131310
     15       17          -0.000105489    0.000111443   -0.000159884
     16        6           0.000420647   -0.000617348    0.000116622
     17        6           0.000064345    0.000121901   -0.000011666
     18        6           0.000120322   -0.000142191   -0.000039535
     19        1           0.000212436   -0.000080399   -0.000262246
     20        1          -0.000048722   -0.000197963    0.000015568
     21        1          -0.000018461   -0.000076246   -0.000006767
     22        7          -0.000735282   -0.000076229    0.000127343
     23        1          -0.000078984    0.000206235    0.000495345
     24        1          -0.001139584    0.000175660   -0.000197821
     25        1          -0.000129772    0.000319171    0.000109745
     26        8          -0.000007877    0.000138693    0.000115086
     27        1           0.000225619    0.000177766    0.000037957
     28        8          -0.000990040    0.000551885   -0.000383906
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001293783 RMS     0.000435091
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 14:51:40 2021, MaxMem=  4294967296 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001839311 RMS     0.000338402
 Search for a local minimum.
 Step number  10 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33840D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.61356.
 Iteration  1 RMS(Cart)=  0.07641894 RMS(Int)=  0.00181701
 Iteration  2 RMS(Cart)=  0.00297140 RMS(Int)=  0.00014579
 Iteration  3 RMS(Cart)=  0.00000347 RMS(Int)=  0.00014578
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014578
 ITry= 1 IFail=0 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86977  -0.00096  -0.00034   0.00000  -0.00057   2.86920
    R2        2.45898   0.00042   0.00039   0.00000   0.00039   2.45937
    R3        2.30598  -0.00070  -0.00022   0.00000  -0.00034   2.30564
    R4        2.87959  -0.00076  -0.00245   0.00000  -0.00245   2.87714
    R5        2.77973  -0.00057   0.00038   0.00000   0.00029   2.78002
    R6        2.05666  -0.00004   0.00031   0.00000   0.00031   2.05697
    R7        2.04900  -0.00004   0.00032   0.00000   0.00032   2.04931
    R8        2.05135   0.00011  -0.00053   0.00000  -0.00053   2.05082
    R9        2.05306  -0.00020  -0.00034   0.00000  -0.00034   2.05272
   R10        1.91317  -0.00020  -0.00044   0.00000  -0.00044   1.91272
   R11        1.90749   0.00049   0.00039   0.00000   0.00039   1.90787
   R12        3.87036   0.00102  -0.01503   0.00000  -0.01485   3.85550
   R13        1.81315   0.00031  -0.00002   0.00000  -0.00002   1.81313
   R14        3.80665   0.00024   0.01943   0.00000   0.01956   3.82621
   R15        4.59167  -0.00018   0.00075   0.00000   0.00075   4.59242
   R16        3.83903   0.00184   0.02029   0.00000   0.02032   3.85935
   R17        3.82362   0.00045  -0.01162   0.00000  -0.01162   3.81200
   R18        2.85261  -0.00031  -0.00109   0.00000  -0.00111   2.85150
   R19        2.45470  -0.00031  -0.00059   0.00000  -0.00059   2.45412
   R20        2.31003  -0.00079   0.00040   0.00000   0.00038   2.31041
   R21        2.87619  -0.00050   0.00017   0.00000   0.00017   2.87636
   R22        2.78594  -0.00038  -0.00152   0.00000  -0.00152   2.78442
   R23        2.05590   0.00014   0.00091   0.00000   0.00091   2.05681
   R24        2.05271   0.00017  -0.00008   0.00000  -0.00008   2.05263
   R25        2.04946  -0.00004   0.00001   0.00000   0.00001   2.04947
   R26        2.04698   0.00004   0.00017   0.00000   0.00017   2.04715
   R27        1.91097   0.00003   0.00075   0.00000   0.00075   1.91171
   R28        1.90765   0.00005  -0.00021   0.00000  -0.00021   1.90744
   R29        1.82152  -0.00005   0.00005   0.00000   0.00005   1.82157
    A1        2.09751   0.00031   0.00203   0.00000   0.00202   2.09953
    A2        2.11458  -0.00020  -0.00352   0.00000  -0.00349   2.11109
    A3        2.07045  -0.00011   0.00126   0.00000   0.00126   2.07170
    A4        1.99576   0.00010   0.01160   0.00000   0.01159   2.00735
    A5        1.86396   0.00055  -0.00091   0.00000  -0.00087   1.86309
    A6        1.83359  -0.00047  -0.00752   0.00000  -0.00752   1.82607
    A7        1.98158  -0.00065   0.00196   0.00000   0.00201   1.98359
    A8        1.90996   0.00031  -0.00398   0.00000  -0.00399   1.90597
    A9        1.86925   0.00016  -0.00276   0.00000  -0.00277   1.86648
   A10        1.90206  -0.00038  -0.00097   0.00000  -0.00097   1.90109
   A11        1.94872  -0.00005   0.00471   0.00000   0.00471   1.95342
   A12        1.95167  -0.00023  -0.00195   0.00000  -0.00194   1.94973
   A13        1.90051  -0.00003  -0.00261   0.00000  -0.00261   1.89790
   A14        1.85768   0.00051  -0.00130   0.00000  -0.00130   1.85638
   A15        1.90041   0.00021   0.00175   0.00000   0.00175   1.90216
   A16        1.92744  -0.00073  -0.00010   0.00000  -0.00018   1.92725
   A17        1.91316   0.00024  -0.00064   0.00000  -0.00069   1.91247
   A18        1.91838  -0.00031  -0.00484   0.00000  -0.00439   1.91399
   A19        1.85017   0.00012   0.00299   0.00000   0.00299   1.85316
   A20        1.89194   0.00078   0.02027   0.00000   0.02013   1.91207
   A21        1.96170  -0.00011  -0.01731   0.00000  -0.01742   1.94428
   A22        1.98261   0.00105   0.00135   0.00000   0.00135   1.98396
   A23        2.00311   0.00043  -0.00691   0.00000  -0.00643   1.99668
   A24        1.40356  -0.00044   0.00103   0.00000   0.00068   1.40424
   A25        1.76454  -0.00015  -0.03827   0.00000  -0.03834   1.72620
   A26        1.73095   0.00059   0.00380   0.00000   0.00369   1.73464
   A27        2.72013   0.00016   0.06187   0.00000   0.06194   2.78207
   A28        1.71914   0.00001   0.01594   0.00000   0.01591   1.73505
   A29        2.81576   0.00000  -0.05165   0.00000  -0.05165   2.76411
   A30        1.59224   0.00044   0.00481   0.00000   0.00326   1.59550
   A31        1.74317  -0.00003   0.03635   0.00000   0.03632   1.77948
   A32        1.78952  -0.00002  -0.02490   0.00000  -0.02507   1.76445
   A33        1.42439  -0.00054  -0.00593   0.00000  -0.00588   1.41850
   A34        2.00626  -0.00002   0.00226   0.00000   0.00224   2.00850
   A35        2.13529   0.00025  -0.00134   0.00000  -0.00129   2.13400
   A36        2.14072  -0.00022  -0.00078   0.00000  -0.00080   2.13992
   A37        1.98452  -0.00042  -0.00063   0.00000  -0.00067   1.98384
   A38        1.88006   0.00007  -0.00303   0.00000  -0.00299   1.87707
   A39        1.82122   0.00028   0.00288   0.00000   0.00289   1.82410
   A40        1.97753   0.00021   0.00348   0.00000   0.00349   1.98102
   A41        1.90853  -0.00001  -0.00128   0.00000  -0.00128   1.90726
   A42        1.88313  -0.00013  -0.00153   0.00000  -0.00156   1.88157
   A43        1.93860  -0.00031   0.00145   0.00000   0.00145   1.94005
   A44        1.90524  -0.00006  -0.00026   0.00000  -0.00026   1.90498
   A45        1.93030  -0.00004  -0.00095   0.00000  -0.00095   1.92934
   A46        1.89678   0.00027   0.00053   0.00000   0.00053   1.89731
   A47        1.89715   0.00012  -0.00041   0.00000  -0.00041   1.89674
   A48        1.89498   0.00003  -0.00037   0.00000  -0.00037   1.89460
   A49        1.94615  -0.00015  -0.00426   0.00000  -0.00417   1.94198
   A50        1.90960   0.00053  -0.00289   0.00000  -0.00289   1.90671
   A51        1.90995   0.00028   0.01094   0.00000   0.01089   1.92085
   A52        1.92178  -0.00045   0.00072   0.00000   0.00069   1.92247
   A53        1.91836  -0.00009  -0.00299   0.00000  -0.00302   1.91534
   A54        1.85579  -0.00010  -0.00130   0.00000  -0.00129   1.85450
   A55        1.93894  -0.00041  -0.00077   0.00000  -0.00077   1.93816
   A56        1.99264   0.00033   0.00607   0.00000   0.00616   1.99881
    D1        0.69212   0.00010  -0.05093   0.00000  -0.05089   0.64122
    D2        2.89950  -0.00023  -0.04066   0.00000  -0.04061   2.85889
    D3       -1.40216  -0.00003  -0.04744   0.00000  -0.04742  -1.44958
    D4       -2.48883   0.00015  -0.05686   0.00000  -0.05685  -2.54567
    D5       -0.28145  -0.00018  -0.04658   0.00000  -0.04656  -0.32801
    D6        1.70008   0.00002  -0.05337   0.00000  -0.05337   1.64671
    D7       -0.05189   0.00001  -0.01837   0.00000  -0.01838  -0.07027
    D8        3.12807  -0.00004  -0.01246   0.00000  -0.01245   3.11561
    D9       -0.05926   0.00009   0.03474   0.00000   0.03489  -0.02437
   D10        3.04358   0.00015   0.02893   0.00000   0.02905   3.07262
   D11        3.07463   0.00008   0.01907   0.00000   0.01906   3.09369
   D12        0.97454   0.00040   0.01999   0.00000   0.01999   0.99453
   D13       -1.15971   0.00033   0.01571   0.00000   0.01570  -1.14400
   D14        0.92973  -0.00022   0.00904   0.00000   0.00905   0.93877
   D15       -1.17036   0.00009   0.00997   0.00000   0.00997  -1.16039
   D16        2.97858   0.00002   0.00569   0.00000   0.00569   2.98427
   D17       -1.15749  -0.00022   0.01405   0.00000   0.01405  -1.14343
   D18        3.02561   0.00009   0.01498   0.00000   0.01498   3.04059
   D19        0.89136   0.00002   0.01070   0.00000   0.01070   0.90206
   D20       -1.62534  -0.00030   0.01379   0.00000   0.01375  -1.61159
   D21        2.62566  -0.00017   0.01060   0.00000   0.01063   2.63629
   D22        0.46127   0.00001   0.03578   0.00000   0.03580   0.49708
   D23        0.59048  -0.00019   0.02965   0.00000   0.02962   0.62010
   D24       -1.44170  -0.00006   0.02646   0.00000   0.02650  -1.41520
   D25        2.67710   0.00012   0.05164   0.00000   0.05167   2.72876
   D26        2.70074  -0.00009   0.02397   0.00000   0.02394   2.72467
   D27        0.66856   0.00004   0.02078   0.00000   0.02082   0.68937
   D28       -1.49584   0.00022   0.04597   0.00000   0.04599  -1.44984
   D29       -0.40652   0.00023  -0.01652   0.00000  -0.01652  -0.42303
   D30        1.28420   0.00018   0.00558   0.00000   0.00554   1.28974
   D31        3.06529   0.00026   0.03600   0.00000   0.03601   3.10131
   D32       -1.64802   0.00026   0.03992   0.00000   0.03974  -1.60828
   D33        1.70163  -0.00037  -0.00688   0.00000  -0.00683   1.69480
   D34       -2.89085  -0.00041   0.01521   0.00000   0.01523  -2.87562
   D35       -1.10975  -0.00033   0.04563   0.00000   0.04570  -1.06405
   D36        0.46013  -0.00033   0.04955   0.00000   0.04943   0.50956
   D37       -2.54241   0.00021  -0.00089   0.00000  -0.00084  -2.54325
   D38       -0.85170   0.00017   0.02120   0.00000   0.02122  -0.83048
   D39        0.92940   0.00025   0.05163   0.00000   0.05170   0.98109
   D40        2.49927   0.00025   0.05555   0.00000   0.05542   2.55470
   D41        0.26575  -0.00012  -0.00887   0.00000  -0.00896   0.25679
   D42       -1.47810   0.00009   0.03251   0.00000   0.03249  -1.44561
   D43        1.84216   0.00043   0.01023   0.00000   0.01017   1.85234
   D44        3.00975   0.00003   0.05600   0.00000   0.05646   3.06621
   D45        2.96218   0.00021   0.08671   0.00000   0.08676   3.04894
   D46        0.83198   0.00052   0.09055   0.00000   0.09059   0.92258
   D47       -1.19488   0.00019   0.08756   0.00000   0.08761  -1.10727
   D48        1.44007  -0.00016   0.07704   0.00000   0.07703   1.51709
   D49       -0.69013   0.00015   0.08088   0.00000   0.08086  -0.60927
   D50       -2.71699  -0.00018   0.07789   0.00000   0.07788  -2.63911
   D51       -1.52215   0.00018   0.05537   0.00000   0.05533  -1.46682
   D52        2.63084   0.00049   0.05921   0.00000   0.05917   2.69001
   D53        0.60398   0.00016   0.05622   0.00000   0.05619   0.66017
   D54        0.24690   0.00009   0.02437   0.00000   0.02437   0.27127
   D55       -1.88329   0.00040   0.02821   0.00000   0.02821  -1.85509
   D56        2.37303   0.00006   0.02522   0.00000   0.02523   2.39826
   D57       -1.77739  -0.00035  -0.02020   0.00000  -0.02009  -1.79748
   D58       -2.98084  -0.00015   0.03047   0.00000   0.03021  -2.95063
   D59        1.57470  -0.00026   0.01468   0.00000   0.01468   1.58938
   D60       -0.14144  -0.00012  -0.02457   0.00000  -0.02452  -0.16596
   D61       -0.77592   0.00024   0.00765   0.00000   0.00763  -0.76829
   D62       -2.98258   0.00020   0.00592   0.00000   0.00588  -2.97670
   D63        1.30220   0.00019   0.00760   0.00000   0.00758   1.30978
   D64        2.41053   0.00010   0.00386   0.00000   0.00384   2.41437
   D65        0.20388   0.00006   0.00212   0.00000   0.00209   0.20597
   D66       -1.79452   0.00005   0.00381   0.00000   0.00378  -1.79074
   D67       -3.07739  -0.00024  -0.00370   0.00000  -0.00370  -3.08109
   D68        0.01918  -0.00008   0.00010   0.00000   0.00010   0.01928
   D69       -0.00043   0.00013   0.01988   0.00000   0.01980   0.01937
   D70       -3.09370  -0.00003   0.01573   0.00000   0.01565  -3.07806
   D71       -1.09663   0.00012   0.00801   0.00000   0.00799  -1.08863
   D72        3.09537   0.00001   0.00661   0.00000   0.00660   3.10197
   D73        1.01151   0.00004   0.00781   0.00000   0.00780   1.01931
   D74        1.05779   0.00005   0.00620   0.00000   0.00622   1.06401
   D75       -1.03340  -0.00005   0.00481   0.00000   0.00483  -1.02857
   D76       -3.11725  -0.00003   0.00601   0.00000   0.00603  -3.11122
   D77       -3.12419   0.00003   0.00565   0.00000   0.00564  -3.11855
   D78        1.06780  -0.00008   0.00425   0.00000   0.00425   1.07205
   D79       -1.01605  -0.00005   0.00545   0.00000   0.00545  -1.01060
   D80       -0.29527  -0.00010  -0.02065   0.00000  -0.02068  -0.31595
   D81        1.82788   0.00016  -0.02665   0.00000  -0.02666   1.80122
   D82       -2.41652  -0.00028  -0.02959   0.00000  -0.02961  -2.44613
   D83       -2.50602   0.00024  -0.01997   0.00000  -0.01999  -2.52602
   D84       -0.38287   0.00050  -0.02598   0.00000  -0.02597  -0.40884
   D85        1.65591   0.00005  -0.02891   0.00000  -0.02892   1.62699
   D86        1.66160   0.00020  -0.01950   0.00000  -0.01952   1.64208
   D87       -2.49843   0.00046  -0.02551   0.00000  -0.02550  -2.52393
   D88       -0.45965   0.00001  -0.02844   0.00000  -0.02845  -0.48810
         Item               Value     Threshold  Converged?
 Maximum Force            0.001839     0.000450     NO 
 RMS     Force            0.000338     0.000300     NO 
 Maximum Displacement     0.291517     0.001800     NO 
 RMS     Displacement     0.076575     0.001200     NO 
 Predicted change in Energy=-3.027861D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 14:51:42 2021, MaxMem=  4294967296 cpu:        32.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.728978   -0.328354   -0.992629
      2          6           0        2.889263    0.261883    0.397050
      3          6           0        4.071269    1.207145    0.562574
      4          1           0        4.064018    1.606136    1.570932
      5          1           0        4.030660    2.033527   -0.139709
      6          1           0        5.019114    0.689728    0.445017
      7          7           0        1.596000    0.866197    0.752685
      8          1           0        3.026230   -0.599997    1.047615
      9          1           0        1.579108    1.843827    0.491074
     10          1           0        1.474958    0.840996    1.754690
     11          8           0        3.776941   -0.648505   -1.694790
     12          1           0        4.607777   -0.417865   -1.273969
     13          8           0        1.622655   -0.555496   -1.454243
     14         29           0        0.089757   -0.122849   -0.204194
     15         17           0        0.073203   -2.158181    1.123606
     16          6           0       -2.412568   -0.251401   -1.358818
     17          6           0       -2.769110    0.455943   -0.074501
     18          6           0       -3.778468    1.580641   -0.256305
     19          1           0       -3.382625    2.362755   -0.897746
     20          1           0       -4.011291    2.009659    0.712175
     21          1           0       -4.694015    1.202556   -0.694906
     22          7           0       -1.511043    0.891750    0.556686
     23          1           0       -3.204668   -0.319928    0.552372
     24          1           0       -1.375215    1.884064    0.414306
     25          1           0       -1.565122    0.754385    1.555207
     26          8           0       -3.418540   -0.529708   -2.131532
     27          1           0       -3.132736   -1.026636   -2.906482
     28          8           0       -1.265246   -0.577072   -1.627866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518314   0.000000
     3  C    2.564792   1.522517   0.000000
     4  H    3.477992   2.136601   1.084450   0.000000
     5  H    2.828486   2.174770   1.085246   1.763539   0.000000
     6  H    2.889297   2.172928   1.086254   1.737727   1.767694
     7  N    2.399315   1.471123   2.505863   2.703359   2.843694
     8  H    2.079602   1.088499   2.143160   2.493569   3.058442
     9  H    2.870878   2.056185   2.573197   2.719810   2.538500
    10  H    3.238472   2.044215   2.880284   2.706000   3.397424
    11  O    1.301443   2.447973   2.936964   3.978789   3.110619
    12  H    1.901854   2.491516   2.510257   3.533514   2.762053
    13  O    1.220094   2.387402   3.629072   4.447987   3.772205
    14  Cu   2.762128   2.889074   4.267231   4.683504   4.492754
    15  Cl   3.857442   3.783489   5.255922   5.504252   5.901513
    16  C    5.155144   5.608560   6.918038   7.347111   6.944228
    17  C    5.629125   5.681303   6.910931   7.121940   6.980681
    18  C    6.821531   6.828224   7.901167   8.052579   7.823119
    19  H    6.678529   6.739936   7.683001   7.881582   7.459209
    20  H    7.335113   7.125424   8.123681   8.130861   8.086981
    21  H    7.585060   7.719024   8.855026   9.055387   8.781726
    22  N    4.676195   4.448022   5.591217   5.711422   5.700797
    23  H    6.131497   6.123612   7.434469   7.588213   7.639876
    24  H    4.870180   4.562625   5.490391   5.567790   5.436245
    25  H    5.109118   4.628761   5.741012   5.693237   5.985125
    26  O    6.255368   6.841690   8.146908   8.617351   8.125769
    27  H    6.205653   6.988425   8.301917   8.875359   8.266431
    28  O    4.052062   4.697241   6.038199   6.587849   6.089044
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441440   0.000000
     8  H    2.449102   2.069364   0.000000
     9  H    3.628733   1.012169   2.894163   0.000000
    10  H    3.781424   1.009604   2.232232   1.616553   0.000000
    11  O    2.812941   3.611227   2.843713   3.977461   4.406433
    12  H    2.085875   3.850577   2.814998   4.171746   4.535643
    13  O    4.085793   2.625348   2.869023   3.089160   3.502749
    14  Cu   5.037888   2.040244   3.227626   2.563080   2.585537
    15  Cl   5.747444   3.406370   3.339773   4.322490   3.370200
    16  C    7.705156   4.666485   5.957597   4.872941   5.099031
    17  C    7.809033   4.461696   5.996676   4.599250   4.637490
    18  C    8.870346   5.514834   7.263560   5.415853   5.673593
    19  H    8.671289   5.454384   7.323643   5.178503   5.739972
    20  H    9.130269   5.722836   7.513290   5.597227   5.705395
    21  H    9.793226   6.463199   8.117127   6.416373   6.647365
    22  N    6.534235   3.113323   4.801371   3.234159   3.217761
    23  H    8.286225   4.949084   6.256820   5.250725   4.969126
    24  H    6.504985   3.158904   5.093561   2.955594   3.317847
    25  H    6.677490   3.263317   4.813784   3.493630   3.047849
    26  O    8.906157   5.950871   7.186583   6.122762   6.397490
    27  H    8.979483   6.271624   7.331424   6.479539   6.815088
    28  O    6.737567   3.992089   5.057221   4.294299   4.578353
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959465   0.000000
    13  O    2.169668   2.993725   0.000000
    14  Cu   4.011673   4.652307   2.024743   0.000000
    15  Cl   4.892867   5.416588   3.408035   2.430207   0.000000
    16  C    6.211327   7.022830   4.047790   2.758860   3.997161
    17  C    6.833442   7.524674   4.713205   2.919750   4.043248
    18  C    8.007655   8.680943   5.930453   4.227027   5.542411
    19  H    7.807839   8.468761   5.820542   4.326277   6.038830
    20  H    8.574140   9.172021   6.558563   4.712315   5.850065
    21  H    8.728304   9.459619   6.600580   4.988182   6.109656
    22  N    5.950151   6.519688   3.994799   2.042280   3.483291
    23  H    7.341701   8.023678   5.233073   3.385922   3.801305
    24  H    6.116119   6.629128   4.293036   2.560543   4.352099
    25  H    6.408449   6.890797   4.575424   2.569757   3.369485
    26  O    7.209702   8.072774   5.086555   4.023470   5.043820
    27  H    7.025299   7.934182   4.994469   4.301588   5.272575
    28  O    5.043137   5.885829   2.893196   2.017224   3.444118
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508950   0.000000
    18  C    2.537242   1.522104   0.000000
    19  H    2.826200   2.165655   1.086205   0.000000
    20  H    3.457936   2.139137   1.084535   1.764014   0.000000
    21  H    2.785636   2.155827   1.083303   1.762654   1.759945
    22  N    2.405971   1.473452   2.505343   2.789632   2.743199
    23  H    2.069968   1.088420   2.143681   3.054717   2.470456
    24  H    2.963153   2.054605   2.513446   2.445469   2.655823
    25  H    3.197078   2.048073   2.977108   3.450673   2.875788
    26  O    1.298662   2.371633   2.845980   3.144815   3.858291
    27  H    1.874806   3.217201   3.773368   3.947839   4.804751
    28  O    1.222619   2.396179   3.585135   3.695802   4.439339
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434297   0.000000
    23  H    2.468160   2.082439   0.000000
    24  H    3.565001   1.011636   2.867672   0.000000
    25  H    3.879927   1.009375   2.201803   1.616754   0.000000
    26  O    2.586787   3.589653   2.700572   4.059897   4.321585
    27  H    3.506844   4.278274   3.531046   4.752756   5.053327
    28  O    3.974159   2.643884   2.929321   3.199960   3.463330
                   26         27         28
    26  O    0.000000
    27  H    0.963934   0.000000
    28  O    2.211922   2.307485   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.50D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.538630    0.734422    0.608740
      2          6           0        2.807953   -0.627339   -0.006361
      3          6           0        3.970469   -1.393486    0.609782
      4          1           0        4.043823   -2.364667    0.132855
      5          1           0        3.839888   -1.538260    1.677372
      6          1           0        4.918959   -0.893965    0.434299
      7          7           0        1.534926   -1.364126    0.021043
      8          1           0        3.030767   -0.417861   -1.051016
      9          1           0        1.463874   -1.915122    0.867116
     10          1           0        1.507522   -2.020727   -0.745393
     11          8           0        3.526838    1.482712    1.005302
     12          1           0        4.385393    1.062296    0.923405
     13          8           0        1.402026    1.168814    0.698543
     14         29           0       -0.021831   -0.048507   -0.069797
     15         17           0        0.146747    0.572482   -2.413268
     16          6           0       -2.614706    0.722156    0.472779
     17          6           0       -2.873082   -0.676117   -0.032201
     18          6           0       -3.929092   -1.428302    0.765208
     19          1           0       -3.618316   -1.563949    1.797128
     20          1           0       -4.084842   -2.403861    0.317720
     21          1           0       -4.869049   -0.889879    0.753937
     22          7           0       -1.576266   -1.372918   -0.093794
     23          1           0       -3.224920   -0.536899   -1.052733
     24          1           0       -1.484792   -2.008657    0.687791
     25          1           0       -1.533887   -1.941352   -0.926815
     26          8           0       -3.678511    1.406624    0.766625
     27          1           0       -3.450112    2.305117    1.030658
     28          8           0       -1.487547    1.188552    0.555147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9019127      0.2934265      0.2914316
 Leave Link  202 at Thu Jul  1 14:51:42 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.3145437111 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2214
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    297.699 Ang**2
 GePol: Cavity volume                                =    305.648 Ang**3
 Leave Link  301 at Thu Jul  1 14:51:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.44D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 14:51:43 2021, MaxMem=  4294967296 cpu:        19.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 14:51:44 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999737   -0.022911   -0.000821    0.000504 Ang=  -2.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998625    0.052396    0.001317   -0.000965 Ang=   6.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.86D-01
 Max alpha theta=  3.360 degrees.
 Max  beta theta=  5.909 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 14:51:49 2021, MaxMem=  4294967296 cpu:        65.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14705388.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    142.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.99D-15 for   1958   1265.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    316.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-09 for   1691   1653.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    316.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.52D-15 for   1863    315.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    957.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.78D-16 for   1767   1300.
 E= -2747.58969958346    
 DIIS: error= 3.76D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58969958346     IErMin= 1 ErrMin= 3.76D-04
 ErrMax= 3.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.99D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.063 Goal=   None    Shift=    0.000
 Gap=   213.045 Goal=   None    Shift=    0.000
 RMSDP=9.00D-04 MaxDP=1.63D-01              OVMax= 1.14D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.04D-04    CP:  1.01D+00
 E= -2747.58971939563     Delta-E=       -0.000019812168 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58971939563     IErMin= 2 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-06 BMatP= 1.99D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-01 0.970D+00
 Coeff:      0.304D-01 0.970D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.75D-05 MaxDP=1.16D-02 DE=-1.98D-05 OVMax= 2.90D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.99D-05    CP:  1.01D+00  1.09D+00
 E= -2747.58971973311     Delta-E=       -0.000000337483 Rises=F Damp=F
 DIIS: error= 2.61D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58971973311     IErMin= 2 ErrMin= 2.44D-05
 ErrMax= 2.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 5.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.487D+00 0.524D+00
 Coeff:     -0.116D-01 0.487D+00 0.524D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=2.14D-03 DE=-3.37D-07 OVMax= 1.63D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.44D-06    CP:  1.01D+00  1.10D+00  7.11D-01
 E= -2747.58972067401     Delta-E=       -0.000000940898 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58972067401     IErMin= 4 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 5.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-02 0.877D-01 0.137D+00 0.779D+00
 Coeff:     -0.384D-02 0.877D-01 0.137D+00 0.779D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=2.25D-04 DE=-9.41D-07 OVMax= 2.73D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.01D+00  1.10D+00  7.07D-01  9.79D-01
 E= -2747.58972068647     Delta-E=       -0.000000012459 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58972068647     IErMin= 5 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 6.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-04-0.345D-01-0.149D-01 0.372D+00 0.677D+00
 Coeff:     -0.509D-04-0.345D-01-0.149D-01 0.372D+00 0.677D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.65D-04 DE=-1.25D-08 OVMax= 1.80D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.88D-07    CP:  1.01D+00  1.10D+00  7.27D-01  1.07D+00  8.64D-01
 E= -2747.58972069148     Delta-E=       -0.000000005006 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58972069148     IErMin= 6 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-03-0.222D-01-0.162D-01 0.121D+00 0.308D+00 0.610D+00
 Coeff:      0.236D-03-0.222D-01-0.162D-01 0.121D+00 0.308D+00 0.610D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=7.13D-05 DE=-5.01D-09 OVMax= 1.31D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.01D+00  1.10D+00  7.27D-01  1.07D+00  9.46D-01
                    CP:  8.85D-01
 E= -2747.58972069262     Delta-E=       -0.000000001145 Rises=F Damp=F
 DIIS: error= 9.54D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58972069262     IErMin= 7 ErrMin= 9.54D-07
 ErrMax= 9.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 2.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-04 0.643D-02 0.238D-02-0.772D-01-0.138D+00 0.545D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.297D-04 0.643D-02 0.238D-02-0.772D-01-0.138D+00 0.545D-01
 Coeff:      0.115D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.59D-07 MaxDP=5.82D-05 DE=-1.15D-09 OVMax= 2.40D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.01D+00  1.10D+00  7.29D-01  1.08D+00  9.80D-01
                    CP:  1.20D+00  1.59D+00
 E= -2747.58972069408     Delta-E=       -0.000000001462 Rises=F Damp=F
 DIIS: error= 8.19D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58972069408     IErMin= 8 ErrMin= 8.19D-07
 ErrMax= 8.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-10 BMatP= 8.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.116D-01 0.806D-02-0.681D-01-0.168D+00-0.282D+00
 Coeff-Com:  0.254D+00 0.125D+01
 Coeff:     -0.109D-03 0.116D-01 0.806D-02-0.681D-01-0.168D+00-0.282D+00
 Coeff:      0.254D+00 0.125D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.49D-07 MaxDP=5.02D-05 DE=-1.46D-09 OVMax= 3.07D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  1.01D+00  1.10D+00  7.25D-01  1.08D+00  1.05D+00
                    CP:  1.32D+00  2.41D+00  1.62D+00
 E= -2747.58972069585     Delta-E=       -0.000000001764 Rises=F Damp=F
 DIIS: error= 6.79D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58972069585     IErMin= 9 ErrMin= 6.79D-07
 ErrMax= 6.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 5.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03 0.373D-02 0.440D-02 0.147D-01-0.110D-01-0.292D+00
 Coeff-Com: -0.102D+01 0.859D+00 0.144D+01
 Coeff:     -0.124D-03 0.373D-02 0.440D-02 0.147D-01-0.110D-01-0.292D+00
 Coeff:     -0.102D+01 0.859D+00 0.144D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.31D-07 MaxDP=9.06D-05 DE=-1.76D-09 OVMax= 5.59D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  1.01D+00  1.10D+00  7.25D-01  1.08D+00  1.09D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2747.58972069791     Delta-E=       -0.000000002057 Rises=F Damp=F
 DIIS: error= 3.93D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58972069791     IErMin=10 ErrMin= 3.93D-07
 ErrMax= 3.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 4.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04-0.824D-02-0.438D-02 0.759D-01 0.150D+00 0.589D-01
 Coeff-Com: -0.865D+00-0.576D+00 0.103D+01 0.114D+01
 Coeff:      0.166D-04-0.824D-02-0.438D-02 0.759D-01 0.150D+00 0.589D-01
 Coeff:     -0.865D+00-0.576D+00 0.103D+01 0.114D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.95D-07 MaxDP=8.24D-05 DE=-2.06D-09 OVMax= 5.27D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.01D+00  1.10D+00  7.22D-01  1.08D+00  1.14D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2747.58972069879     Delta-E=       -0.000000000885 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58972069879     IErMin=11 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-04-0.439D-02-0.306D-02 0.249D-01 0.619D-01 0.941D-01
 Coeff-Com: -0.416D-01-0.555D+00 0.144D+00 0.395D+00 0.883D+00
 Coeff:      0.420D-04-0.439D-02-0.306D-02 0.249D-01 0.619D-01 0.941D-01
 Coeff:     -0.416D-01-0.555D+00 0.144D+00 0.395D+00 0.883D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=2.41D-05 DE=-8.85D-10 OVMax= 1.64D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.20D-08    CP:  1.01D+00  1.10D+00  7.21D-01  1.09D+00  1.16D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00
 E= -2747.58972069889     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 5.31D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58972069889     IErMin=12 ErrMin= 5.31D-08
 ErrMax= 5.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 3.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-05 0.117D-02 0.558D-03-0.133D-01-0.241D-01-0.422D-02
 Coeff-Com:  0.205D+00-0.226D-02-0.147D+00-0.238D+00 0.177D+00 0.104D+01
 Coeff:      0.322D-05 0.117D-02 0.558D-03-0.133D-01-0.241D-01-0.422D-02
 Coeff:      0.205D+00-0.226D-02-0.147D+00-0.238D+00 0.177D+00 0.104D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.62D-08 MaxDP=1.06D-05 DE=-9.73D-11 OVMax= 4.40D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.06D-08    CP:  1.01D+00  1.10D+00  7.21D-01  1.09D+00  1.17D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.46D+00
 E= -2747.58972069888     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58972069889     IErMin=13 ErrMin= 3.44D-08
 ErrMax= 3.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 7.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-05 0.110D-02 0.712D-03-0.797D-02-0.175D-01-0.160D-01
 Coeff-Com:  0.663D-01 0.896D-01-0.647D-01-0.137D+00-0.989D-01 0.331D+00
 Coeff-Com:  0.854D+00
 Coeff:     -0.598D-05 0.110D-02 0.712D-03-0.797D-02-0.175D-01-0.160D-01
 Coeff:      0.663D-01 0.896D-01-0.647D-01-0.137D+00-0.989D-01 0.331D+00
 Coeff:      0.854D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.54D-06 DE= 4.55D-12 OVMax= 1.20D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.01D+00  1.10D+00  7.21D-01  1.09D+00  1.17D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.53D+00  1.12D+00
 E= -2747.58972069885     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58972069889     IErMin=14 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 1.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-05-0.115D-04 0.278D-04 0.102D-02 0.117D-02-0.260D-02
 Coeff-Com: -0.289D-01 0.187D-01 0.176D-01 0.224D-01-0.588D-01-0.140D+00
 Coeff-Com:  0.191D+00 0.979D+00
 Coeff:     -0.184D-05-0.115D-04 0.278D-04 0.102D-02 0.117D-02-0.260D-02
 Coeff:     -0.289D-01 0.187D-01 0.176D-01 0.224D-01-0.588D-01-0.140D+00
 Coeff:      0.191D+00 0.979D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.05D-06 DE= 3.09D-11 OVMax= 6.02D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.64D-09    CP:  1.01D+00  1.10D+00  7.21D-01  1.09D+00  1.17D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.51D+00  1.18D+00  1.42D+00
 E= -2747.58972069891     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.06D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58972069891     IErMin=15 ErrMin= 3.06D-08
 ErrMax= 3.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-13 BMatP= 8.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-05-0.545D-03-0.343D-03 0.430D-02 0.922D-02 0.688D-02
 Coeff-Com: -0.408D-01-0.389D-01 0.374D-01 0.734D-01 0.312D-01-0.216D+00
 Coeff-Com: -0.370D+00 0.363D+00 0.114D+01
 Coeff:      0.219D-05-0.545D-03-0.343D-03 0.430D-02 0.922D-02 0.688D-02
 Coeff:     -0.408D-01-0.389D-01 0.374D-01 0.734D-01 0.312D-01-0.216D+00
 Coeff:     -0.370D+00 0.363D+00 0.114D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=1.49D-06 DE=-5.46D-11 OVMax= 6.93D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.83D-09    CP:  1.01D+00  1.10D+00  7.21D-01  1.09D+00  1.17D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.49D+00  1.21D+00  1.81D+00  2.20D+00
 E= -2747.58972069893     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.61D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58972069893     IErMin=16 ErrMin= 2.61D-08
 ErrMax= 2.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 5.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-05-0.184D-03-0.149D-03 0.655D-03 0.226D-02 0.450D-02
 Coeff-Com:  0.899D-02-0.288D-01-0.213D-02 0.913D-02 0.628D-01 0.366D-01
 Coeff-Com: -0.299D+00-0.707D+00 0.345D+00 0.157D+01
 Coeff:      0.239D-05-0.184D-03-0.149D-03 0.655D-03 0.226D-02 0.450D-02
 Coeff:      0.899D-02-0.288D-01-0.213D-02 0.913D-02 0.628D-01 0.366D-01
 Coeff:     -0.299D+00-0.707D+00 0.345D+00 0.157D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=2.25D-06 DE=-2.46D-11 OVMax= 1.09D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.01D+00  1.10D+00  7.21D-01  1.09D+00  1.17D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.44D+00  1.28D+00  2.35D+00  3.00D+00
                    CP:  2.35D+00
 E= -2747.58972069890     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 1.92D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58972069893     IErMin=17 ErrMin= 1.92D-08
 ErrMax= 1.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 4.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-05 0.519D-03 0.314D-03-0.424D-02-0.911D-02-0.544D-02
 Coeff-Com:  0.433D-01 0.375D-01-0.441D-01-0.722D-01-0.213D-01 0.239D+00
 Coeff-Com:  0.315D+00-0.497D+00-0.116D+01 0.370D+00 0.181D+01
 Coeff:     -0.172D-05 0.519D-03 0.314D-03-0.424D-02-0.911D-02-0.544D-02
 Coeff:      0.433D-01 0.375D-01-0.441D-01-0.722D-01-0.213D-01 0.239D+00
 Coeff:      0.315D+00-0.497D+00-0.116D+01 0.370D+00 0.181D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=3.13D-06 DE= 2.91D-11 OVMax= 1.54D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.01D+00  1.10D+00  7.21D-01  1.08D+00  1.17D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00  1.40D+00  1.40D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58972069893     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 9.89D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58972069893     IErMin=18 ErrMin= 9.89D-09
 ErrMax= 9.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-14 BMatP= 2.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-05 0.181D-03 0.124D-03-0.118D-02-0.285D-02-0.266D-02
 Coeff-Com:  0.677D-02 0.178D-01-0.879D-02-0.201D-01-0.247D-01 0.446D-01
 Coeff-Com:  0.171D+00 0.128D+00-0.412D+00-0.424D+00 0.418D+00 0.111D+01
 Coeff:     -0.119D-05 0.181D-03 0.124D-03-0.118D-02-0.285D-02-0.266D-02
 Coeff:      0.677D-02 0.178D-01-0.879D-02-0.201D-01-0.247D-01 0.446D-01
 Coeff:      0.171D+00 0.128D+00-0.412D+00-0.424D+00 0.418D+00 0.111D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.32D-06 DE=-2.64D-11 OVMax= 6.78D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.83D-09    CP:  1.01D+00  1.10D+00  7.21D-01  1.08D+00  1.17D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.39D+00  1.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.75D+00
 E= -2747.58972069894     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 5.92D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58972069894     IErMin=19 ErrMin= 5.92D-09
 ErrMax= 5.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-14 BMatP= 6.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-06-0.136D-03-0.761D-04 0.123D-02 0.252D-02 0.111D-02
 Coeff-Com: -0.144D-01-0.818D-02 0.147D-01 0.202D-01-0.129D-02-0.797D-01
 Coeff-Com: -0.589D-01 0.251D+00 0.302D+00-0.307D+00-0.561D+00 0.411D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.210D-06-0.136D-03-0.761D-04 0.123D-02 0.252D-02 0.111D-02
 Coeff:     -0.144D-01-0.818D-02 0.147D-01 0.202D-01-0.129D-02-0.797D-01
 Coeff:     -0.589D-01 0.251D+00 0.302D+00-0.307D+00-0.561D+00 0.411D+00
 Coeff:      0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.77D-09 MaxDP=6.98D-07 DE=-1.27D-11 OVMax= 3.43D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.58972070     A.U. after   19 cycles
            NFock= 19  Conv=0.68D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739171258970D+03 PE=-9.637873189701D+03 EE= 2.585797666321D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 14:54:39 2021, MaxMem=  4294967296 cpu:      2680.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15147738D+03


 **** Warning!!: The largest beta MO coefficient is  0.15115906D+03

 Leave Link  801 at Thu Jul  1 14:54:39 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 14:54:40 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 14:54:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     278
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 14:58:58 2021, MaxMem=  4294967296 cpu:      4090.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.90D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.84D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-03 6.19D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-05 8.30D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-07 4.48D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-09 3.83D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.29D-11 2.97D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.88D-13 2.11D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.63D-15 4.81D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.69D-16 2.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 15:16:33 2021, MaxMem=  4294967296 cpu:     16727.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     278
 Leave Link  701 at Thu Jul  1 15:16:44 2021, MaxMem=  4294967296 cpu:       159.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 15:16:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 15:20:11 2021, MaxMem=  4294967296 cpu:      3303.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.76633929D-01-4.18623351D+00 3.49697977D+00
 Polarizability= 1.83597762D+02-5.72659557D-01 1.48151085D+02
                -1.52679263D-01 2.14506373D+00 1.37047322D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000366843   -0.000240597    0.000419829
      2        6          -0.000244092    0.000374719   -0.000066006
      3        6           0.000317202   -0.000305918    0.000175626
      4        1          -0.000392472    0.000107562   -0.000202791
      5        1          -0.000384100    0.000253621   -0.000315661
      6        1          -0.000065573   -0.000103956   -0.000375054
      7        7           0.000102500    0.000334579    0.000653975
      8        1          -0.000235370   -0.000427756   -0.000354316
      9        1           0.000913309    0.000047254   -0.000556097
     10        1           0.000312568   -0.000163165    0.000431965
     11        8          -0.000146681    0.000205645    0.000081508
     12        1           0.000431960   -0.000204846   -0.000085871
     13        8           0.000676438    0.000172320    0.000195904
     14       29           0.000096214   -0.000131607   -0.000361433
     15       17          -0.000056023    0.000074687    0.000015816
     16        6           0.000423671   -0.000255823    0.000117748
     17        6          -0.000150574   -0.000023351   -0.000035998
     18        6           0.000066869   -0.000148685    0.000025023
     19        1           0.000256067   -0.000126864   -0.000185920
     20        1          -0.000000341   -0.000207258   -0.000068220
     21        1           0.000004494   -0.000057616    0.000001727
     22        7          -0.000386804   -0.000084469    0.000772975
     23        1           0.000144146    0.000346418   -0.000006294
     24        1          -0.000798633   -0.000148593   -0.000202338
     25        1          -0.000130840    0.000296091    0.000321906
     26        8           0.000172343    0.000080661   -0.000058681
     27        1           0.000040183    0.000133073    0.000095077
     28        8          -0.000599618    0.000203875   -0.000434399
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000913309 RMS     0.000304348
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 15:20:11 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001250621 RMS     0.000284723
 Search for a local minimum.
 Step number  11 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28472D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0 -1  1  0  0  0
     Eigenvalues ---   -0.00280   0.00066   0.00189   0.00208   0.00241
     Eigenvalues ---    0.00269   0.00309   0.00336   0.00755   0.01122
     Eigenvalues ---    0.01235   0.01340   0.01557   0.01785   0.01938
     Eigenvalues ---    0.02588   0.02712   0.02797   0.03482   0.03663
     Eigenvalues ---    0.03926   0.04024   0.04195   0.04686   0.04712
     Eigenvalues ---    0.04739   0.04799   0.04864   0.04913   0.04960
     Eigenvalues ---    0.05185   0.05328   0.05626   0.05806   0.06248
     Eigenvalues ---    0.07785   0.08151   0.08998   0.09556   0.12374
     Eigenvalues ---    0.12838   0.13176   0.13259   0.13408   0.15665
     Eigenvalues ---    0.15907   0.16176   0.16717   0.17550   0.17903
     Eigenvalues ---    0.21106   0.21205   0.23783   0.25192   0.29261
     Eigenvalues ---    0.30027   0.30930   0.31599   0.33230   0.33748
     Eigenvalues ---    0.35837   0.35952   0.36014   0.36141   0.36298
     Eigenvalues ---    0.36584   0.36886   0.37204   0.47069   0.47190
     Eigenvalues ---    0.47956   0.48029   0.50927   0.51518   0.55192
     Eigenvalues ---    0.56001   0.80744   0.82349
 Eigenvalue     1 is  -2.80D-03 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D25
   1                   -0.27649  -0.26431  -0.25813  -0.24595   0.24570
                          D28       D5        D2        D22       D23
   1                    0.23240  -0.22650  -0.21433   0.19800   0.19117
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.81196350D-03 EMin=-2.80268008D-03
 I=     1 Eig=   -2.80D-03 Dot1= -9.33D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  9.33D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -3.97D-05.
 Quintic linear search produced a step of -0.16486.
 Iteration  1 RMS(Cart)=  0.14765848 RMS(Int)=  0.00620497
 Iteration  2 RMS(Cart)=  0.01181189 RMS(Int)=  0.00080397
 Iteration  3 RMS(Cart)=  0.00005350 RMS(Int)=  0.00080352
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00080352
 ITry= 1 IFail=0 DXMaxC= 5.42D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86920  -0.00087   0.00009  -0.00082   0.00056   2.86976
    R2        2.45937   0.00023  -0.00006   0.00037   0.00030   2.45968
    R3        2.30564  -0.00081   0.00006  -0.00037   0.00072   2.30637
    R4        2.87714  -0.00053   0.00040   0.00737   0.00777   2.88491
    R5        2.78002  -0.00034  -0.00005   0.00041   0.00039   2.78041
    R6        2.05697   0.00011  -0.00005  -0.00123  -0.00129   2.05568
    R7        2.04931  -0.00013  -0.00005  -0.00035  -0.00041   2.04891
    R8        2.05082   0.00039   0.00009   0.00030   0.00039   2.05120
    R9        2.05272   0.00003   0.00006  -0.00043  -0.00038   2.05235
   R10        1.91272   0.00016   0.00007  -0.00042  -0.00035   1.91237
   R11        1.90787   0.00040  -0.00006  -0.00008  -0.00015   1.90773
   R12        3.85550   0.00091   0.00245   0.01539   0.01656   3.87207
   R13        1.81313   0.00030   0.00000  -0.00047  -0.00046   1.81266
   R14        3.82621   0.00018  -0.00322  -0.02321  -0.02676   3.79946
   R15        4.59242  -0.00006  -0.00012  -0.00671  -0.00684   4.58559
   R16        3.85935   0.00125  -0.00335  -0.02046  -0.02297   3.83638
   R17        3.81200   0.00019   0.00192   0.02256   0.02518   3.83718
   R18        2.85150  -0.00028   0.00018   0.00172   0.00075   2.85225
   R19        2.45412  -0.00023   0.00010   0.00083   0.00092   2.45504
   R20        2.31041  -0.00086  -0.00006  -0.00061  -0.00123   2.30919
   R21        2.87636  -0.00058  -0.00003  -0.00089  -0.00092   2.87544
   R22        2.78442  -0.00008   0.00025   0.00049   0.00026   2.78468
   R23        2.05681  -0.00031  -0.00015   0.00025   0.00010   2.05691
   R24        2.05263   0.00012   0.00001  -0.00008  -0.00007   2.05256
   R25        2.04947  -0.00015   0.00000   0.00011   0.00010   2.04958
   R26        2.04715   0.00002  -0.00003  -0.00011  -0.00014   2.04700
   R27        1.91171  -0.00023  -0.00012   0.00026   0.00014   1.91185
   R28        1.90744   0.00028   0.00003   0.00024   0.00027   1.90771
   R29        1.82157  -0.00012  -0.00001  -0.00009  -0.00010   1.82148
    A1        2.09953   0.00015  -0.00033  -0.00709  -0.00671   2.09282
    A2        2.11109  -0.00012   0.00058   0.01094   0.01010   2.12119
    A3        2.07170  -0.00003  -0.00021  -0.00357  -0.00310   2.06861
    A4        2.00735  -0.00045  -0.00191  -0.01630  -0.01754   1.98981
    A5        1.86309   0.00058   0.00014   0.00747   0.00574   1.86883
    A6        1.82607  -0.00027   0.00124   0.01146   0.01289   1.83895
    A7        1.98359  -0.00039  -0.00033  -0.01827  -0.01821   1.96538
    A8        1.90597   0.00056   0.00066   0.00999   0.01044   1.91641
    A9        1.86648   0.00000   0.00046   0.00968   0.01050   1.87698
   A10        1.90109  -0.00021   0.00016  -0.00440  -0.00429   1.89680
   A11        1.95342  -0.00049  -0.00078  -0.01356  -0.01434   1.93909
   A12        1.94973  -0.00006   0.00032   0.01668   0.01702   1.96675
   A13        1.89790   0.00017   0.00043   0.00522   0.00559   1.90349
   A14        1.85638   0.00040   0.00021   0.00482   0.00499   1.86137
   A15        1.90216   0.00024  -0.00029  -0.00795  -0.00817   1.89398
   A16        1.92725  -0.00039   0.00003  -0.00571  -0.00442   1.92283
   A17        1.91247   0.00007   0.00011   0.00069   0.00185   1.91432
   A18        1.91399  -0.00049   0.00072   0.02554   0.02154   1.93553
   A19        1.85316   0.00006  -0.00049  -0.00389  -0.00495   1.84821
   A20        1.91207   0.00041  -0.00332  -0.03667  -0.03858   1.87349
   A21        1.94428   0.00035   0.00287   0.01872   0.02268   1.96696
   A22        1.98396   0.00064  -0.00022  -0.00146  -0.00168   1.98228
   A23        1.99668   0.00030   0.00106   0.01361   0.01060   2.00727
   A24        1.40424  -0.00028  -0.00011  -0.00041   0.00145   1.40569
   A25        1.72620   0.00005   0.00632   0.06149   0.06821   1.79441
   A26        1.73464   0.00033  -0.00061  -0.01034  -0.01135   1.72329
   A27        2.78207  -0.00018  -0.01021  -0.07432  -0.08492   2.69714
   A28        1.73505   0.00000  -0.00262  -0.02297  -0.02584   1.70921
   A29        2.76411   0.00019   0.00851   0.05195   0.06081   2.82492
   A30        1.59550   0.00015  -0.00054  -0.00055   0.00375   1.59926
   A31        1.77948  -0.00020  -0.00599  -0.03021  -0.03614   1.74334
   A32        1.76445   0.00012   0.00413   0.01581   0.02017   1.78462
   A33        1.41850  -0.00019   0.00097   0.00092   0.00020   1.41870
   A34        2.00850   0.00000  -0.00037   0.00110   0.00110   2.00960
   A35        2.13400   0.00024   0.00021  -0.00147  -0.00201   2.13200
   A36        2.13992  -0.00023   0.00013   0.00054   0.00104   2.14096
   A37        1.98384  -0.00041   0.00011   0.00386   0.00420   1.98804
   A38        1.87707   0.00021   0.00049  -0.00154  -0.00168   1.87539
   A39        1.82410   0.00013  -0.00048  -0.00035  -0.00066   1.82344
   A40        1.98102   0.00004  -0.00058  -0.00310  -0.00338   1.97764
   A41        1.90726   0.00008   0.00021   0.00050   0.00055   1.90781
   A42        1.88157  -0.00003   0.00026   0.00074   0.00109   1.88266
   A43        1.94005  -0.00040  -0.00024  -0.00022  -0.00046   1.93959
   A44        1.90498  -0.00006   0.00004  -0.00038  -0.00034   1.90463
   A45        1.92934   0.00000   0.00016   0.00065   0.00081   1.93016
   A46        1.89731   0.00027  -0.00009  -0.00004  -0.00013   1.89718
   A47        1.89674   0.00016   0.00007   0.00032   0.00038   1.89713
   A48        1.89460   0.00004   0.00006  -0.00033  -0.00027   1.89433
   A49        1.94198  -0.00043   0.00069   0.00242   0.00427   1.94625
   A50        1.90671   0.00043   0.00048   0.00776   0.00796   1.91467
   A51        1.92085   0.00033  -0.00180  -0.00903  -0.01121   1.90963
   A52        1.92247  -0.00037  -0.00011  -0.00363  -0.00420   1.91827
   A53        1.91534   0.00019   0.00050   0.00166   0.00186   1.91720
   A54        1.85450  -0.00013   0.00021   0.00070   0.00114   1.85564
   A55        1.93816  -0.00014   0.00013  -0.00096  -0.00083   1.93733
   A56        1.99881   0.00015  -0.00102  -0.00690  -0.00668   1.99213
    D1        0.64122   0.00024   0.00839   0.15859   0.16677   0.80800
    D2        2.85889  -0.00014   0.00669   0.12860   0.13501   2.99390
    D3       -1.44958  -0.00002   0.00782   0.14757   0.15510  -1.29448
    D4       -2.54567   0.00029   0.00937   0.16589   0.17516  -2.37051
    D5       -0.32801  -0.00009   0.00768   0.13590   0.14340  -0.18461
    D6        1.64671   0.00003   0.00880   0.15488   0.16349   1.81020
    D7       -0.07027   0.00015   0.00303   0.06114   0.06416  -0.00611
    D8        3.11561   0.00010   0.00205   0.05362   0.05568  -3.11190
    D9       -0.02437  -0.00009  -0.00575  -0.07973  -0.08640  -0.11077
   D10        3.07262  -0.00003  -0.00479  -0.07264  -0.07822   2.99440
   D11        3.09369  -0.00006  -0.00314  -0.02483  -0.02834   3.06535
   D12        0.99453   0.00018  -0.00329  -0.01984  -0.02355   0.97097
   D13       -1.14400   0.00027  -0.00259  -0.01181  -0.01475  -1.15875
   D14        0.93877  -0.00015  -0.00149  -0.00607  -0.00716   0.93162
   D15       -1.16039   0.00009  -0.00164  -0.00109  -0.00237  -1.16276
   D16        2.98427   0.00018  -0.00094   0.00694   0.00643   2.99070
   D17       -1.14343  -0.00028  -0.00232  -0.01352  -0.01585  -1.15928
   D18        3.04059  -0.00004  -0.00247  -0.00854  -0.01106   3.02953
   D19        0.90206   0.00004  -0.00176  -0.00051  -0.00226   0.89980
   D20       -1.61159   0.00005  -0.00227  -0.08608  -0.08807  -1.69966
   D21        2.63629   0.00017  -0.00175  -0.07843  -0.08057   2.55572
   D22        0.49708   0.00000  -0.00590  -0.11880  -0.12507   0.37200
   D23        0.62010  -0.00037  -0.00488  -0.11470  -0.11919   0.50091
   D24       -1.41520  -0.00025  -0.00437  -0.10705  -0.11169  -1.52689
   D25        2.72876  -0.00042  -0.00852  -0.14742  -0.15619   2.57257
   D26        2.72467   0.00009  -0.00395  -0.10672  -0.11019   2.61448
   D27        0.68937   0.00021  -0.00343  -0.09907  -0.10269   0.58668
   D28       -1.44984   0.00004  -0.00758  -0.13944  -0.14720  -1.59704
   D29       -0.42303   0.00017   0.00272   0.06953   0.07268  -0.35035
   D30        1.28974   0.00013  -0.00091   0.03692   0.03646   1.32620
   D31        3.10131   0.00000  -0.00594   0.01644   0.01043   3.11174
   D32       -1.60828   0.00030  -0.00655  -0.02129  -0.02618  -1.63446
   D33        1.69480  -0.00035   0.00113   0.05537   0.05608   1.75088
   D34       -2.87562  -0.00040  -0.00251   0.02276   0.01986  -2.85576
   D35       -1.06405  -0.00052  -0.00753   0.00228  -0.00617  -1.07022
   D36        0.50956  -0.00022  -0.00815  -0.03545  -0.04278   0.46677
   D37       -2.54325   0.00019   0.00014   0.03899   0.03914  -2.50411
   D38       -0.83048   0.00014  -0.00350   0.00638   0.00292  -0.82756
   D39        0.98109   0.00002  -0.00852  -0.01410  -0.02311   0.95798
   D40        2.55470   0.00032  -0.00914  -0.05183  -0.05972   2.49497
   D41        0.25679   0.00005   0.00148   0.00174   0.00358   0.26037
   D42       -1.44561   0.00004  -0.00536  -0.06458  -0.07003  -1.51564
   D43        1.85234   0.00022  -0.00168  -0.03286  -0.03511   1.81723
   D44        3.06621  -0.00010  -0.00931  -0.07918  -0.08953   2.97668
   D45        3.04894  -0.00024  -0.01430  -0.06567  -0.08038   2.96856
   D46        0.92258   0.00022  -0.01494  -0.06793  -0.08332   0.83925
   D47       -1.10727  -0.00007  -0.01444  -0.06812  -0.08285  -1.19012
   D48        1.51709  -0.00032  -0.01270  -0.04201  -0.05428   1.46281
   D49       -0.60927   0.00013  -0.01333  -0.04427  -0.05723  -0.66649
   D50       -2.63911  -0.00015  -0.01284  -0.04447  -0.05676  -2.69587
   D51       -1.46682  -0.00015  -0.00912  -0.01043  -0.01965  -1.48647
   D52        2.69001   0.00031  -0.00975  -0.01269  -0.02260   2.66741
   D53        0.66017   0.00002  -0.00926  -0.01289  -0.02213   0.63803
   D54        0.27127  -0.00004  -0.00402   0.00963   0.00544   0.27671
   D55       -1.85509   0.00041  -0.00465   0.00737   0.00249  -1.85260
   D56        2.39826   0.00013  -0.00416   0.00718   0.00296   2.40122
   D57       -1.79748  -0.00041   0.00331   0.04229   0.04419  -1.75329
   D58       -2.95063  -0.00019  -0.00498  -0.04059  -0.04495  -2.99558
   D59        1.58938  -0.00023  -0.00242  -0.01797  -0.02054   1.56884
   D60       -0.16596   0.00002   0.00404   0.01476   0.01904  -0.14693
   D61       -0.76829   0.00015  -0.00126   0.04461   0.04335  -0.72494
   D62       -2.97670   0.00023  -0.00097   0.04709   0.04607  -2.93063
   D63        1.30978   0.00011  -0.00125   0.04708   0.04586   1.35564
   D64        2.41437   0.00010  -0.00063   0.04028   0.03966   2.45403
   D65        0.20597   0.00018  -0.00034   0.04276   0.04238   0.24835
   D66       -1.79074   0.00006  -0.00062   0.04274   0.04217  -1.74857
   D67       -3.08109  -0.00013   0.00061  -0.01761  -0.01698  -3.09807
   D68        0.01928  -0.00006  -0.00002  -0.01331  -0.01334   0.00593
   D69        0.01937  -0.00007  -0.00326  -0.03780  -0.04111  -0.02174
   D70       -3.07806  -0.00013  -0.00258  -0.04246  -0.04508  -3.12313
   D71       -1.08863   0.00003  -0.00132  -0.00294  -0.00403  -1.09266
   D72        3.10197  -0.00003  -0.00109  -0.00250  -0.00336   3.09861
   D73        1.01931  -0.00004  -0.00129  -0.00225  -0.00330   1.01601
   D74        1.06401   0.00001  -0.00103  -0.00442  -0.00566   1.05835
   D75       -1.02857  -0.00004  -0.00080  -0.00398  -0.00499  -1.03357
   D76       -3.11122  -0.00005  -0.00099  -0.00373  -0.00494  -3.11616
   D77       -3.11855   0.00006  -0.00093  -0.00517  -0.00612  -3.12467
   D78        1.07205   0.00000  -0.00070  -0.00473  -0.00545   1.06660
   D79       -1.01060  -0.00001  -0.00090  -0.00448  -0.00539  -1.01600
   D80       -0.31595  -0.00003   0.00341  -0.02772  -0.02435  -0.34030
   D81        1.80122  -0.00003   0.00440  -0.01877  -0.01430   1.78692
   D82       -2.44613  -0.00029   0.00488  -0.01907  -0.01429  -2.46042
   D83       -2.52602   0.00031   0.00330  -0.02934  -0.02610  -2.55212
   D84       -0.40884   0.00031   0.00428  -0.02040  -0.01605  -0.42489
   D85        1.62699   0.00005   0.00477  -0.02069  -0.01604   1.61095
   D86        1.64208   0.00020   0.00322  -0.02851  -0.02540   1.61668
   D87       -2.52393   0.00021   0.00420  -0.01956  -0.01535  -2.53928
   D88       -0.48810  -0.00005   0.00469  -0.01986  -0.01534  -0.50344
         Item               Value     Threshold  Converged?
 Maximum Force            0.001251     0.000450     NO 
 RMS     Force            0.000285     0.000300     YES
 Maximum Displacement     0.541769     0.001800     NO 
 RMS     Displacement     0.148465     0.001200     NO 
 Predicted change in Energy=-7.906017D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 15:20:11 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.742952   -0.458731   -0.885056
      2          6           0        2.905929    0.288372    0.426985
      3          6           0        3.996024    1.356860    0.402066
      4          1           0        3.986103    1.885184    1.348819
      5          1           0        3.829032    2.066825   -0.401842
      6          1           0        4.991461    0.937168    0.290359
      7          7           0        1.586206    0.834882    0.779785
      8          1           0        3.153042   -0.473103    1.163491
      9          1           0        1.520563    1.802455    0.490640
     10          1           0        1.476784    0.838193    1.783357
     11          8           0        3.792477   -0.903944   -1.513115
     12          1           0        4.618816   -0.704557   -1.068693
     13          8           0        1.640702   -0.689904   -1.355341
     14         29           0        0.091349   -0.190735   -0.175178
     15         17           0       -0.041157   -2.254583    1.094194
     16          6           0       -2.376525   -0.170478   -1.422206
     17          6           0       -2.753759    0.429674   -0.089676
     18          6           0       -3.746832    1.578210   -0.189649
     19          1           0       -3.328405    2.410062   -0.748847
     20          1           0       -3.995839    1.920656    0.808880
     21          1           0       -4.656870    1.253420   -0.679264
     22          7           0       -1.504023    0.797652    0.598964
     23          1           0       -3.208417   -0.392427    0.460057
     24          1           0       -1.353420    1.795679    0.529558
     25          1           0       -1.581554    0.590281    1.583909
     26          8           0       -3.360236   -0.323779   -2.256833
     27          1           0       -3.060665   -0.745490   -3.070152
     28          8           0       -1.234458   -0.522641   -1.676911
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518610   0.000000
     3  C    2.554064   1.526629   0.000000
     4  H    3.468366   2.136905   1.084235   0.000000
     5  H    2.791326   2.168403   1.085451   1.767053   0.000000
     6  H    2.895846   2.188389   1.086055   1.740637   1.762529
     7  N    2.404827   1.471329   2.494465   2.680754   2.818545
     8  H    2.089241   1.087819   2.153869   2.507958   3.059161
     9  H    2.915432   2.053226   2.516804   2.611934   2.489065
    10  H    3.225775   2.045606   2.919512   2.753488   3.437689
    11  O    1.301605   2.443681   2.969947   4.000924   3.172024
    12  H    1.900794   2.481319   2.607766   3.598812   2.957872
    13  O    1.220476   2.394683   3.581237   4.409587   3.646574
    14  Cu   2.758034   2.917877   4.239664   4.669166   4.372440
    15  Cl   3.859246   3.949317   5.460805   5.781118   5.990915
    16  C    5.155644   5.615547   6.802213   7.237911   6.674999
    17  C    5.624565   5.684978   6.830889   7.043686   6.790497
    18  C    6.837398   6.804641   7.768586   7.890462   7.594569
    19  H    6.716390   6.689623   7.488730   7.627432   7.174059
    20  H    7.344536   7.102435   8.022046   8.000261   7.919332
    21  H    7.598104   7.703962   8.720811   8.900181   8.529310
    22  N    4.670933   4.442592   5.531907   5.646812   5.572602
    23  H    6.101845   6.152219   7.413995   7.598586   7.504430
    24  H    4.885055   4.519353   5.368926   5.402750   5.272461
    25  H    5.088965   4.644041   5.752718   5.721087   5.949608
    26  O    6.256907   6.844153   8.000553   8.476375   7.800100
    27  H    6.207966   6.992787   8.140825   8.723800   7.905500
    28  O    4.055972   4.714544   5.934021   6.496685   5.828385
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441767   0.000000
     8  H    2.476087   2.076784   0.000000
     9  H    3.582731   1.011984   2.880257   0.000000
    10  H    3.819921   1.009525   2.216658   1.613330   0.000000
    11  O    2.842494   3.626092   2.785448   4.062170   4.389101
    12  H    2.163595   3.870848   2.680431   4.279696   4.515156
    13  O    4.072256   2.624253   2.945962   3.103858   3.494764
    14  Cu   5.049751   2.049010   3.353466   2.541412   2.610360
    15  Cl   6.013374   3.505989   3.658058   4.388942   3.513453
    16  C    7.645062   4.643570   6.111753   4.768516   5.112831
    17  C    7.771126   4.444710   6.105386   4.526713   4.644635
    18  C    8.774913   5.471163   7.324420   5.315875   5.632631
    19  H    8.512903   5.382499   7.347029   5.041627   5.654437
    20  H    9.055808   5.686737   7.547340   5.526838   5.663120
    21  H    9.702086   6.424951   8.208006   6.311165   6.622585
    22  N    6.504307   3.095739   4.860223   3.188964   3.207747
    23  H    8.308707   4.959528   6.400741   5.213607   5.021618
    24  H    6.407166   3.102764   5.085022   2.874255   3.240192
    25  H    6.708064   3.277369   4.870723   3.505386   3.074845
    26  O    8.822075   5.918685   7.358241   5.990967   6.408594
    27  H    8.886005   6.238028   7.523835   6.337107   6.830303
    28  O    6.690535   3.979242   5.226901   4.206482   4.601756
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959220   0.000000
    13  O    2.168142   2.991913   0.000000
    14  Cu   3.999637   4.643311   2.010585   0.000000
    15  Cl   4.828979   5.366192   3.358139   2.426589   0.000000
    16  C    6.213117   7.024600   4.051221   2.765120   4.016180
    17  C    6.830661   7.523285   4.708148   2.913221   3.995622
    18  C    8.046976   8.715951   5.960596   4.226228   5.483665
    19  H    7.891368   8.541748   5.888094   4.334507   5.996808
    20  H    8.603946   9.199418   6.577954   4.704407   5.757910
    21  H    8.760194   9.488081   6.625180   4.988514   6.062676
    22  N    5.950565   6.521263   3.990167   2.030127   3.420726
    23  H    7.291609   7.981232   5.186339   3.366401   3.728443
    24  H    6.159605   6.668822   4.323857   2.555357   4.294819
    25  H    6.380006   6.867131   4.545437   2.550093   3.271986
    26  O    7.214638   8.076010   5.094715   4.032918   5.096437
    27  H    7.029582   7.936116   5.004650   4.315532   5.360650
    28  O    5.044036   5.887600   2.897918   2.030549   3.478881
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509346   0.000000
    18  C    2.540639   1.521618   0.000000
    19  H    2.831727   2.164869   1.086168   0.000000
    20  H    3.460169   2.138502   1.084590   1.763944   0.000000
    21  H    2.789162   2.155923   1.083227   1.762805   1.759756
    22  N    2.404925   1.473592   2.502273   2.782953   2.741231
    23  H    2.069835   1.088471   2.143692   3.054470   2.468211
    24  H    2.953286   2.051918   2.508579   2.431532   2.660078
    25  H    3.201165   2.049572   2.968154   3.435817   2.863449
    26  O    1.299150   2.373200   2.835536   3.122326   3.852282
    27  H    1.874677   3.218454   3.764002   3.926532   4.798936
    28  O    1.221970   2.394681   3.596880   3.721110   4.446806
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.432497   0.000000
    23  H    2.470806   2.083396   0.000000
    24  H    3.559224   1.011709   2.869433   0.000000
    25  H    3.875471   1.009519   2.208040   1.617617   0.000000
    26  O    2.580221   3.585904   2.721994   4.035267   4.330186
    27  H    3.501408   4.273972   3.550896   4.725477   5.062839
    28  O    3.982787   2.644891   2.912061   3.202696   3.462949
                   26         27         28
    26  O    0.000000
    27  H    0.963884   0.000000
    28  O    2.212417   2.307773   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.26D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.570128    0.534218    0.697984
      2          6           0        2.822722   -0.696062   -0.155705
      3          6           0        3.853989   -1.657376    0.429921
      4          1           0        3.909970   -2.535057   -0.204200
      5          1           0        3.577588   -1.962680    1.434209
      6          1           0        4.852772   -1.231980    0.461332
      7          7           0        1.518635   -1.337204   -0.386146
      8          1           0        3.174755   -0.315853   -1.112191
      9          1           0        1.380198   -2.093070    0.272348
     10          1           0        1.505800   -1.762313   -1.301710
     11          8           0        3.574435    1.199948    1.190270
     12          1           0        4.429251    0.830107    0.960904
     13          8           0        1.439992    0.944423    0.907957
     14         29           0       -0.010949   -0.001441   -0.113104
     15         17           0        0.075878    1.336809   -2.135450
     16          6           0       -2.585125    0.510782    0.757031
     17          6           0       -2.860789   -0.593554   -0.234219
     18          6           0       -3.911750   -1.591019    0.230395
     19          1           0       -3.588366   -2.111247    1.127359
     20          1           0       -4.079796   -2.321316   -0.553672
     21          1           0       -4.848223   -1.088206    0.439152
     22          7           0       -1.569526   -1.220100   -0.568213
     23          1           0       -3.221562   -0.078102   -1.122432
     24          1           0       -1.473337   -2.096575   -0.072134
     25          1           0       -1.542533   -1.446329   -1.551687
     26          8           0       -3.635954    1.003406    1.340873
     27          1           0       -3.396168    1.727542    1.930112
     28          8           0       -1.457419    0.934759    0.961318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8808706      0.2960072      0.2922609
 Leave Link  202 at Thu Jul  1 15:20:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8968275493 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2207
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.92D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    300.024 Ang**2
 GePol: Cavity volume                                =    307.023 Ang**3
 Leave Link  301 at Thu Jul  1 15:20:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 15:20:13 2021, MaxMem=  4294967296 cpu:        17.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 15:20:14 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.988296   -0.152482   -0.003617    0.002577 Ang= -17.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05053764413    
 Leave Link  401 at Thu Jul  1 15:20:31 2021, MaxMem=  4294967296 cpu:       253.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14612547.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2174.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   1617    501.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2188.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.58D-09 for   1271   1198.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for     51.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.74D-15 for   1630    454.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    812.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.52D-16 for   2205   1302.
 E= -2747.54192525837    
 DIIS: error= 4.56D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54192525837     IErMin= 1 ErrMin= 4.56D-03
 ErrMax= 4.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-01 BMatP= 1.51D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.56D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.16D-03 MaxDP=4.72D-01              OVMax= 4.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.70D-03    CP:  9.70D-01
 E= -2747.58722641574     Delta-E=       -0.045301157370 Rises=F Damp=F
 DIIS: error= 8.92D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58722641574     IErMin= 2 ErrMin= 8.92D-04
 ErrMax= 8.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-03 BMatP= 1.51D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.92D-03
 Coeff-Com: -0.942D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.933D-01 0.109D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.85D-04 MaxDP=8.61D-02 DE=-4.53D-02 OVMax= 1.29D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.53D-04    CP:  9.74D-01  1.11D+00
 E= -2747.58901115512     Delta-E=       -0.001784739382 Rises=F Damp=F
 DIIS: error= 4.02D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58901115512     IErMin= 3 ErrMin= 4.02D-04
 ErrMax= 4.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-04 BMatP= 3.41D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03
 Coeff-Com: -0.425D-01 0.360D+00 0.683D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.424D-01 0.359D+00 0.684D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.93D-04 MaxDP=4.81D-02 DE=-1.78D-03 OVMax= 4.59D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.15D-04    CP:  9.70D-01  1.11D+00  7.67D-01
 E= -2747.58918351030     Delta-E=       -0.000172355174 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58918351030     IErMin= 4 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 9.14D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com:  0.489D-03-0.778D-01 0.354D+00 0.723D+00
 Coeff-En:   0.000D+00 0.000D+00 0.495D-01 0.951D+00
 Coeff:      0.488D-03-0.776D-01 0.353D+00 0.724D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.97D-04 MaxDP=2.74D-02 DE=-1.72D-04 OVMax= 2.44D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.92D-05    CP:  9.72D-01  1.11D+00  9.03D-01  8.34D-01
 E= -2747.58926339172     Delta-E=       -0.000079881422 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58926339172     IErMin= 5 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 3.03D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com:  0.207D-02-0.451D-01 0.975D-01 0.261D+00 0.685D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.207D-02-0.450D-01 0.974D-01 0.260D+00 0.685D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.78D-05 MaxDP=7.16D-03 DE=-7.99D-05 OVMax= 1.70D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.93D-05    CP:  9.72D-01  1.11D+00  9.11D-01  9.04D-01  9.66D-01
 E= -2747.58927799511     Delta-E=       -0.000014603387 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58927799511     IErMin= 6 ErrMin= 1.16D-04
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.96D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
 Coeff-Com:  0.586D-03 0.469D-02-0.595D-01-0.100D+00 0.252D+00 0.903D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.585D-03 0.468D-02-0.594D-01-0.100D+00 0.252D+00 0.903D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.07D-05 MaxDP=5.19D-03 DE=-1.46D-05 OVMax= 2.30D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  9.72D-01  1.11D+00  9.17D-01  9.12D-01  1.43D+00
                    CP:  1.45D+00
 E= -2747.58929438056     Delta-E=       -0.000016385454 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58929438056     IErMin= 7 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-06 BMatP= 1.03D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.641D-03 0.196D-01-0.560D-01-0.133D+00-0.193D+00 0.252D+00
 Coeff-Com:  0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.640D-03 0.196D-01-0.559D-01-0.133D+00-0.193D+00 0.252D+00
 Coeff:      0.111D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.65D-05 MaxDP=5.80D-03 DE=-1.64D-05 OVMax= 3.00D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.72D-01  1.11D+00  9.08D-01  9.82D-01  1.80D+00
                    CP:  2.33D+00  1.65D+00
 E= -2747.58931272003     Delta-E=       -0.000018339472 Rises=F Damp=F
 DIIS: error= 9.46D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58931272003     IErMin= 8 ErrMin= 9.46D-05
 ErrMax= 9.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 7.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-03 0.616D-02 0.224D-01 0.193D-01-0.293D+00-0.659D+00
 Coeff-Com:  0.526D+00 0.138D+01
 Coeff:     -0.832D-03 0.616D-02 0.224D-01 0.193D-01-0.293D+00-0.659D+00
 Coeff:      0.526D+00 0.138D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.02D-05 MaxDP=9.26D-03 DE=-1.83D-05 OVMax= 4.88D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.57D-05    CP:  9.72D-01  1.11D+00  9.09D-01  1.02D+00  2.54D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00
 E= -2747.58933743818     Delta-E=       -0.000024718152 Rises=F Damp=F
 DIIS: error= 7.24D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58933743818     IErMin= 9 ErrMin= 7.24D-05
 ErrMax= 7.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 5.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.600D-03-0.310D-01 0.113D+00 0.247D+00 0.151D+00-0.950D+00
 Coeff-Com: -0.158D+01 0.995D+00 0.205D+01
 Coeff:      0.600D-03-0.310D-01 0.113D+00 0.247D+00 0.151D+00-0.950D+00
 Coeff:     -0.158D+01 0.995D+00 0.205D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=2.13D-02 DE=-2.47D-05 OVMax= 1.18D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  9.72D-01  1.10D+00  8.97D-01  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58937214810     Delta-E=       -0.000034709920 Rises=F Damp=F
 DIIS: error= 2.70D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58937214810     IErMin=10 ErrMin= 2.70D-05
 ErrMax= 2.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-07 BMatP= 3.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-03-0.171D-01 0.427D-01 0.106D+00 0.205D+00-0.175D+00
 Coeff-Com: -0.952D+00-0.115D+00 0.959D+00 0.945D+00
 Coeff:      0.606D-03-0.171D-01 0.427D-01 0.106D+00 0.205D+00-0.175D+00
 Coeff:     -0.952D+00-0.115D+00 0.959D+00 0.945D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.98D-05 MaxDP=9.58D-03 DE=-3.47D-05 OVMax= 5.30D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  9.72D-01  1.10D+00  8.94D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
 E= -2747.58937728881     Delta-E=       -0.000005140709 Rises=F Damp=F
 DIIS: error= 6.27D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58937728881     IErMin=11 ErrMin= 6.27D-06
 ErrMax= 6.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 9.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-04 0.120D-02-0.881D-02-0.167D-01 0.241D-01 0.998D-01
 Coeff-Com:  0.708D-01-0.203D+00-0.112D+00 0.174D+00 0.971D+00
 Coeff:      0.409D-04 0.120D-02-0.881D-02-0.167D-01 0.241D-01 0.998D-01
 Coeff:      0.708D-01-0.203D+00-0.112D+00 0.174D+00 0.971D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.51D-03 DE=-5.14D-06 OVMax= 1.01D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.72D-01  1.10D+00  8.92D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.43D+00
 E= -2747.58937755708     Delta-E=       -0.000000268269 Rises=F Damp=F
 DIIS: error= 4.17D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58937755708     IErMin=12 ErrMin= 4.17D-06
 ErrMax= 4.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-04 0.184D-02-0.460D-02-0.125D-01-0.147D-01 0.651D-02
 Coeff-Com:  0.128D+00-0.418D-01-0.759D-01-0.111D+00 0.120D+00 0.100D+01
 Coeff:     -0.623D-04 0.184D-02-0.460D-02-0.125D-01-0.147D-01 0.651D-02
 Coeff:      0.128D+00-0.418D-01-0.759D-01-0.111D+00 0.120D+00 0.100D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.15D-06 MaxDP=1.48D-03 DE=-2.68D-07 OVMax= 3.18D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  9.72D-01  1.10D+00  8.92D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.61D+00  1.44D+00
 E= -2747.58937758848     Delta-E=       -0.000000031395 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58937758848     IErMin=13 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-09 BMatP= 2.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.785D-05-0.100D-03 0.125D-02 0.146D-02-0.166D-02-0.238D-01
 Coeff-Com:  0.132D-01 0.286D-02 0.283D-01-0.462D-01-0.106D+00 0.381D+00
 Coeff-Com:  0.750D+00
 Coeff:     -0.785D-05-0.100D-03 0.125D-02 0.146D-02-0.166D-02-0.238D-01
 Coeff:      0.132D-01 0.286D-02 0.283D-01-0.462D-01-0.106D+00 0.381D+00
 Coeff:      0.750D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=3.83D-04 DE=-3.14D-08 OVMax= 7.01D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  9.72D-01  1.10D+00  8.92D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.64D+00  1.53D+00  1.30D+00
 E= -2747.58937759575     Delta-E=       -0.000000007270 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58937759575     IErMin=14 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 8.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.321D-03 0.823D-03 0.214D-02 0.260D-02-0.178D-02
 Coeff-Com: -0.201D-01 0.479D-02 0.150D-01 0.177D-01-0.259D-01-0.185D+00
 Coeff-Com:  0.142D-01 0.118D+01
 Coeff:      0.103D-04-0.321D-03 0.823D-03 0.214D-02 0.260D-02-0.178D-02
 Coeff:     -0.201D-01 0.479D-02 0.150D-01 0.177D-01-0.259D-01-0.185D+00
 Coeff:      0.142D-01 0.118D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.91D-04 DE=-7.27D-09 OVMax= 4.97D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.75D-07    CP:  9.72D-01  1.10D+00  8.92D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.65D+00  1.59D+00  1.61D+00  1.71D+00
 E= -2747.58937760262     Delta-E=       -0.000000006873 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58937760262     IErMin=15 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 3.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-06 0.152D-03-0.873D-03-0.134D-02-0.166D-03 0.125D-01
 Coeff-Com:  0.333D-04-0.233D-02-0.180D-01 0.177D-01 0.479D-01-0.209D+00
 Coeff-Com: -0.367D+00 0.185D+00 0.133D+01
 Coeff:      0.260D-06 0.152D-03-0.873D-03-0.134D-02-0.166D-03 0.125D-01
 Coeff:      0.333D-04-0.233D-02-0.180D-01 0.177D-01 0.479D-01-0.209D+00
 Coeff:     -0.367D+00 0.185D+00 0.133D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.51D-04 DE=-6.87D-09 OVMax= 6.71D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  9.72D-01  1.10D+00  8.91D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.66D+00  1.65D+00  1.85D+00  2.37D+00  1.95D+00
 E= -2747.58937760999     Delta-E=       -0.000000007368 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58937760999     IErMin=16 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.444D-03-0.151D-02-0.318D-02-0.265D-02 0.109D-01
 Coeff-Com:  0.208D-01-0.777D-02-0.280D-01-0.403D-02 0.665D-01 0.464D-01
 Coeff-Com: -0.285D+00-0.116D+01 0.927D+00 0.142D+01
 Coeff:     -0.101D-04 0.444D-03-0.151D-02-0.318D-02-0.265D-02 0.109D-01
 Coeff:      0.208D-01-0.777D-02-0.280D-01-0.403D-02 0.665D-01 0.464D-01
 Coeff:     -0.285D+00-0.116D+01 0.927D+00 0.142D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=2.38D-04 DE=-7.37D-09 OVMax= 1.11D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.15D-07    CP:  9.72D-01  1.10D+00  8.91D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.65D+00  1.67D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00
 E= -2747.58937761829     Delta-E=       -0.000000008305 Rises=F Damp=F
 DIIS: error= 8.60D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58937761829     IErMin=17 ErrMin= 8.60D-07
 ErrMax= 8.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-10 BMatP= 1.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-05 0.841D-04-0.138D-03-0.496D-03-0.107D-02-0.182D-02
 Coeff-Com:  0.609D-02-0.222D-03-0.262D-02-0.104D-01 0.206D-02 0.166D+00
 Coeff-Com:  0.146D+00-0.521D+00-0.578D+00 0.451D+00 0.134D+01
 Coeff:     -0.360D-05 0.841D-04-0.138D-03-0.496D-03-0.107D-02-0.182D-02
 Coeff:      0.609D-02-0.222D-03-0.262D-02-0.104D-01 0.206D-02 0.166D+00
 Coeff:      0.146D+00-0.521D+00-0.578D+00 0.451D+00 0.134D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=2.42D-04 DE=-8.30D-09 OVMax= 9.01D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.57D-07    CP:  9.72D-01  1.10D+00  8.90D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.63D+00  1.62D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00
 E= -2747.58937762168     Delta-E=       -0.000000003392 Rises=F Damp=F
 DIIS: error= 3.30D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58937762168     IErMin=18 ErrMin= 3.30D-07
 ErrMax= 3.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 6.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-05-0.112D-03 0.418D-03 0.895D-03 0.156D-03-0.291D-02
 Coeff-Com: -0.664D-02 0.549D-02 0.581D-02-0.139D-02-0.225D-01 0.305D-01
 Coeff-Com:  0.140D+00 0.254D+00-0.478D+00-0.358D+00 0.354D+00 0.108D+01
 Coeff:      0.189D-05-0.112D-03 0.418D-03 0.895D-03 0.156D-03-0.291D-02
 Coeff:     -0.664D-02 0.549D-02 0.581D-02-0.139D-02-0.225D-01 0.305D-01
 Coeff:      0.140D+00 0.254D+00-0.478D+00-0.358D+00 0.354D+00 0.108D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.54D-07 MaxDP=1.61D-04 DE=-3.39D-09 OVMax= 3.61D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  9.72D-01  1.10D+00  8.89D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.62D+00  1.59D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.48D+00
 E= -2747.58937762229     Delta-E=       -0.000000000610 Rises=F Damp=F
 DIIS: error= 8.76D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58937762229     IErMin=19 ErrMin= 8.76D-08
 ErrMax= 8.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-05-0.528D-04 0.166D-03 0.414D-03 0.232D-03-0.504D-03
 Coeff-Com: -0.378D-02 0.246D-02 0.227D-02 0.201D-02-0.848D-02-0.365D-01
 Coeff-Com:  0.128D-03 0.185D+00 0.162D-01-0.176D+00-0.243D+00 0.264D+00
 Coeff-Com:  0.996D+00
 Coeff:      0.120D-05-0.528D-04 0.166D-03 0.414D-03 0.232D-03-0.504D-03
 Coeff:     -0.378D-02 0.246D-02 0.227D-02 0.201D-02-0.848D-02-0.365D-01
 Coeff:      0.128D-03 0.185D+00 0.162D-01-0.176D+00-0.243D+00 0.264D+00
 Coeff:      0.996D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.73D-05 DE=-6.10D-10 OVMax= 1.09D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.63D-08    CP:  9.72D-01  1.10D+00  8.89D-01  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.61D+00  1.59D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.61D+00  1.36D+00
 E= -2747.58937762226     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 3.76D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58937762229     IErMin=20 ErrMin= 3.76D-08
 ErrMax= 3.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-12 BMatP= 3.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-07 0.175D-05-0.143D-04-0.189D-04 0.638D-04 0.218D-03
 Coeff-Com:  0.465D-04-0.269D-03-0.650D-04 0.731D-03 0.838D-03-0.169D-01
 Coeff-Com: -0.228D-01 0.169D-01 0.827D-01 0.404D-02-0.133D+00-0.909D-01
 Coeff-Com:  0.300D+00 0.858D+00
 Coeff:      0.935D-07 0.175D-05-0.143D-04-0.189D-04 0.638D-04 0.218D-03
 Coeff:      0.465D-04-0.269D-03-0.650D-04 0.731D-03 0.838D-03-0.169D-01
 Coeff:     -0.228D-01 0.169D-01 0.827D-01 0.404D-02-0.133D+00-0.909D-01
 Coeff:      0.300D+00 0.858D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.59D-08 MaxDP=7.54D-06 DE= 3.37D-11 OVMax= 2.20D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58937762247     Delta-E=       -0.000000000214 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58937762247     IErMin=20 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 8.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.493D-04-0.125D-03 0.177D-04 0.117D-03 0.126D-02
 Coeff-Com: -0.124D-02-0.432D-03-0.438D-03 0.339D-02 0.110D-01-0.303D-02
 Coeff-Com: -0.646D-01 0.409D-02 0.615D-01 0.774D-01-0.111D+00-0.343D+00
 Coeff-Com:  0.152D+00 0.121D+01
 Coeff:      0.129D-04-0.493D-04-0.125D-03 0.177D-04 0.117D-03 0.126D-02
 Coeff:     -0.124D-02-0.432D-03-0.438D-03 0.339D-02 0.110D-01-0.303D-02
 Coeff:     -0.646D-01 0.409D-02 0.615D-01 0.774D-01-0.111D+00-0.343D+00
 Coeff:      0.152D+00 0.121D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.42D-08 MaxDP=1.11D-05 DE=-2.14D-10 OVMax= 1.64D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.74D-08    CP:  1.00D+00
 E= -2747.58937762239     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 1.98D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58937762247     IErMin=20 ErrMin= 1.98D-08
 ErrMax= 1.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-13 BMatP= 2.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05 0.148D-05-0.194D-04-0.330D-04-0.246D-04 0.783D-04
 Coeff-Com:  0.565D-05-0.164D-03-0.287D-03 0.394D-02 0.535D-02-0.246D-02
 Coeff-Com: -0.187D-01-0.289D-02 0.284D-01 0.224D-01-0.650D-01-0.196D+00
 Coeff-Com: -0.227D-01 0.125D+01
 Coeff:      0.150D-05 0.148D-05-0.194D-04-0.330D-04-0.246D-04 0.783D-04
 Coeff:      0.565D-05-0.164D-03-0.287D-03 0.394D-02 0.535D-02-0.246D-02
 Coeff:     -0.187D-01-0.289D-02 0.284D-01 0.224D-01-0.650D-01-0.196D+00
 Coeff:     -0.227D-01 0.125D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=2.78D-06 DE= 8.55D-11 OVMax= 9.68D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.26D+00
 E= -2747.58937762240     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58937762247     IErMin=20 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-13 BMatP= 6.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-05-0.266D-04 0.432D-04-0.137D-03 0.234D-03-0.719D-04
 Coeff-Com:  0.242D-04-0.541D-03-0.175D-02 0.597D-03 0.117D-01-0.116D-02
 Coeff-Com: -0.113D-01-0.138D-01 0.228D-01 0.617D-01-0.559D-01-0.254D+00
 Coeff-Com:  0.190D+00 0.105D+01
 Coeff:      0.464D-05-0.266D-04 0.432D-04-0.137D-03 0.234D-03-0.719D-04
 Coeff:      0.242D-04-0.541D-03-0.175D-02 0.597D-03 0.117D-01-0.116D-02
 Coeff:     -0.113D-01-0.138D-01 0.228D-01 0.617D-01-0.559D-01-0.254D+00
 Coeff:      0.190D+00 0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.18D-09 MaxDP=7.32D-07 DE=-1.18D-11 OVMax= 6.02D-07

 Error on total polarization charges =  0.01497
 SCF Done:  E(UBHandHLYP) =  -2747.58937762     A.U. after   23 cycles
            NFock= 23  Conv=0.82D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739171669217D+03 PE=-9.637049969381D+03 EE= 2.585392094992D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 15:23:56 2021, MaxMem=  4294967296 cpu:      3243.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13417557D+03


 **** Warning!!: The largest beta MO coefficient is  0.13416868D+03

 Leave Link  801 at Thu Jul  1 15:23:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 15:23:58 2021, MaxMem=  4294967296 cpu:        31.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 15:23:58 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     283
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 15:28:16 2021, MaxMem=  4294967296 cpu:      4083.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.84D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.78D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.44D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-03 5.49D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-05 7.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-07 4.34D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-09 3.44D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.09D-11 2.55D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.67D-13 2.24D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-15 4.06D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-15 3.82D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 15:45:42 2021, MaxMem=  4294967296 cpu:     16684.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     283
 Leave Link  701 at Thu Jul  1 15:45:52 2021, MaxMem=  4294967296 cpu:       149.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 15:45:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 15:49:18 2021, MaxMem=  4294967296 cpu:      3297.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.05810758D-01-5.21240224D+00 2.13108227D+00
 Polarizability= 1.82853837D+02 8.78068577D-02 1.46389552D+02
                -6.01531804D-01 4.18368021D+00 1.39293264D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000883617   -0.000685820    0.000587218
      2        6          -0.000541830    0.000889095   -0.001120864
      3        6           0.000547530   -0.001094333   -0.000236577
      4        1          -0.000294420    0.000239775   -0.000098761
      5        1          -0.000208833    0.000571454    0.000326732
      6        1          -0.000988975   -0.001118767   -0.000356526
      7        7           0.000040635    0.000975871    0.000545899
      8        1           0.000182770   -0.000237239    0.000072865
      9        1           0.001759400    0.000171738   -0.000020803
     10        1          -0.000139803   -0.000675124    0.000121873
     11        8          -0.000164049    0.000130566    0.000430450
     12        1           0.001027059    0.000656352   -0.000520664
     13        8           0.001239802    0.000392625    0.000421576
     14       29           0.000442872   -0.000594866   -0.000076169
     15       17          -0.000266706    0.000225354   -0.000037095
     16        6           0.000265180    0.000160873   -0.000295081
     17        6          -0.000387167    0.000088413   -0.000091395
     18        6          -0.000026305   -0.000311617    0.000065448
     19        1           0.000056414   -0.000203172   -0.000281762
     20        1          -0.000023688   -0.000115688   -0.000061735
     21        1          -0.000015853   -0.000050760   -0.000039802
     22        7          -0.000488939   -0.000024500    0.000864435
     23        1           0.000290757    0.000269868    0.000186334
     24        1          -0.000768086   -0.000071123   -0.000213458
     25        1          -0.000316461    0.000378481    0.000292832
     26        8           0.000066107    0.000096412    0.000048171
     27        1           0.000052630   -0.000299802    0.000241985
     28        8          -0.000456422    0.000235935   -0.000755126
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001759400 RMS     0.000508518
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 15:49:19 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002051989 RMS     0.000490653
 Search for a local minimum.
 Step number  12 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49065D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.65606.
 Iteration  1 RMS(Cart)=  0.09704746 RMS(Int)=  0.00267183
 Iteration  2 RMS(Cart)=  0.00507107 RMS(Int)=  0.00018663
 Iteration  3 RMS(Cart)=  0.00000939 RMS(Int)=  0.00018656
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018656
 ITry= 1 IFail=0 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86976  -0.00146  -0.00037   0.00000  -0.00067   2.86909
    R2        2.45968   0.00047  -0.00020   0.00000  -0.00020   2.45948
    R3        2.30637  -0.00137  -0.00047   0.00000  -0.00071   2.30565
    R4        2.88491  -0.00164  -0.00510   0.00000  -0.00510   2.87981
    R5        2.78041  -0.00009  -0.00026   0.00000  -0.00028   2.78013
    R6        2.05568   0.00025   0.00084   0.00000   0.00084   2.05652
    R7        2.04891   0.00003   0.00027   0.00000   0.00027   2.04917
    R8        2.05120   0.00017  -0.00025   0.00000  -0.00025   2.05095
    R9        2.05235  -0.00044   0.00025   0.00000   0.00025   2.05259
   R10        1.91237   0.00006   0.00023   0.00000   0.00023   1.91260
   R11        1.90773   0.00013   0.00010   0.00000   0.00010   1.90782
   R12        3.87207   0.00140  -0.01087   0.00000  -0.01057   3.86150
   R13        1.81266   0.00078   0.00030   0.00000   0.00030   1.81297
   R14        3.79946   0.00033   0.01755   0.00000   0.01764   3.81710
   R15        4.58559  -0.00020   0.00449   0.00000   0.00449   4.59007
   R16        3.83638   0.00194   0.01507   0.00000   0.01488   3.85126
   R17        3.83718   0.00052  -0.01652   0.00000  -0.01668   3.82051
   R18        2.85225  -0.00020  -0.00049   0.00000  -0.00023   2.85202
   R19        2.45504  -0.00025  -0.00061   0.00000  -0.00061   2.45443
   R20        2.30919  -0.00065   0.00080   0.00000   0.00093   2.31012
   R21        2.87544  -0.00050   0.00060   0.00000   0.00060   2.87604
   R22        2.78468   0.00029  -0.00017   0.00000  -0.00007   2.78462
   R23        2.05691  -0.00023  -0.00006   0.00000  -0.00006   2.05685
   R24        2.05256   0.00000   0.00005   0.00000   0.00005   2.05261
   R25        2.04958  -0.00008  -0.00007   0.00000  -0.00007   2.04951
   R26        2.04700   0.00004   0.00009   0.00000   0.00009   2.04710
   R27        1.91185  -0.00017  -0.00009   0.00000  -0.00009   1.91176
   R28        1.90771   0.00024  -0.00018   0.00000  -0.00018   1.90754
   R29        1.82148  -0.00006   0.00006   0.00000   0.00006   1.82154
    A1        2.09282  -0.00039   0.00440   0.00000   0.00424   2.09706
    A2        2.12119   0.00007  -0.00663   0.00000  -0.00631   2.11488
    A3        2.06861   0.00033   0.00203   0.00000   0.00188   2.07049
    A4        1.98981  -0.00085   0.01151   0.00000   0.01136   2.00116
    A5        1.86883   0.00062  -0.00377   0.00000  -0.00334   1.86549
    A6        1.83895  -0.00012  -0.00845   0.00000  -0.00849   1.83046
    A7        1.96538   0.00041   0.01195   0.00000   0.01185   1.97723
    A8        1.91641  -0.00013  -0.00685   0.00000  -0.00681   1.90960
    A9        1.87698   0.00009  -0.00689   0.00000  -0.00696   1.87002
   A10        1.89680   0.00019   0.00282   0.00000   0.00283   1.89963
   A11        1.93909   0.00062   0.00940   0.00000   0.00940   1.94849
   A12        1.96675  -0.00205  -0.01116   0.00000  -0.01117   1.95558
   A13        1.90349  -0.00040  -0.00366   0.00000  -0.00365   1.89984
   A14        1.86137   0.00095  -0.00328   0.00000  -0.00327   1.85810
   A15        1.89398   0.00073   0.00536   0.00000   0.00535   1.89933
   A16        1.92283  -0.00080   0.00290   0.00000   0.00262   1.92545
   A17        1.91432   0.00047  -0.00121   0.00000  -0.00145   1.91287
   A18        1.93553  -0.00076  -0.01413   0.00000  -0.01305   1.92248
   A19        1.84821   0.00000   0.00325   0.00000   0.00338   1.85159
   A20        1.87349   0.00122   0.02531   0.00000   0.02499   1.89848
   A21        1.96696  -0.00011  -0.01488   0.00000  -0.01513   1.95183
   A22        1.98228   0.00108   0.00110   0.00000   0.00110   1.98338
   A23        2.00727   0.00042  -0.00695   0.00000  -0.00601   2.00127
   A24        1.40569  -0.00046  -0.00095   0.00000  -0.00142   1.40427
   A25        1.79441  -0.00017  -0.04475   0.00000  -0.04486   1.74956
   A26        1.72329   0.00061   0.00745   0.00000   0.00754   1.73083
   A27        2.69714   0.00036   0.05572   0.00000   0.05584   2.75298
   A28        1.70921   0.00028   0.01695   0.00000   0.01702   1.72623
   A29        2.82492   0.00004  -0.03989   0.00000  -0.03998   2.78494
   A30        1.59926   0.00036  -0.00246   0.00000  -0.00365   1.59561
   A31        1.74334  -0.00033   0.02371   0.00000   0.02368   1.76703
   A32        1.78462  -0.00020  -0.01323   0.00000  -0.01330   1.77132
   A33        1.41870  -0.00037  -0.00013   0.00000   0.00025   1.41896
   A34        2.00960  -0.00005  -0.00072   0.00000  -0.00081   2.00879
   A35        2.13200   0.00023   0.00132   0.00000   0.00149   2.13348
   A36        2.14096  -0.00019  -0.00068   0.00000  -0.00076   2.14019
   A37        1.98804  -0.00062  -0.00275   0.00000  -0.00280   1.98524
   A38        1.87539   0.00015   0.00110   0.00000   0.00125   1.87663
   A39        1.82344   0.00023   0.00044   0.00000   0.00040   1.82384
   A40        1.97764   0.00062   0.00222   0.00000   0.00215   1.97979
   A41        1.90781   0.00000  -0.00036   0.00000  -0.00032   1.90748
   A42        1.88266  -0.00041  -0.00071   0.00000  -0.00074   1.88192
   A43        1.93959  -0.00025   0.00030   0.00000   0.00030   1.93989
   A44        1.90463   0.00003   0.00022   0.00000   0.00022   1.90486
   A45        1.93016  -0.00006  -0.00053   0.00000  -0.00053   1.92962
   A46        1.89718   0.00022   0.00009   0.00000   0.00009   1.89726
   A47        1.89713   0.00004  -0.00025   0.00000  -0.00025   1.89687
   A48        1.89433   0.00002   0.00018   0.00000   0.00018   1.89451
   A49        1.94625  -0.00038  -0.00280   0.00000  -0.00305   1.94319
   A50        1.91467   0.00037  -0.00522   0.00000  -0.00516   1.90950
   A51        1.90963   0.00046   0.00736   0.00000   0.00745   1.91708
   A52        1.91827  -0.00014   0.00276   0.00000   0.00286   1.92113
   A53        1.91720  -0.00015  -0.00122   0.00000  -0.00116   1.91604
   A54        1.85564  -0.00014  -0.00075   0.00000  -0.00079   1.85484
   A55        1.93733  -0.00027   0.00055   0.00000   0.00055   1.93788
   A56        1.99213   0.00034   0.00438   0.00000   0.00411   1.99624
    D1        0.80800  -0.00104  -0.10941   0.00000  -0.10937   0.69863
    D2        2.99390  -0.00062  -0.08858   0.00000  -0.08853   2.90537
    D3       -1.29448  -0.00030  -0.10176   0.00000  -0.10169  -1.39617
    D4       -2.37051  -0.00095  -0.11492   0.00000  -0.11491  -2.48542
    D5       -0.18461  -0.00052  -0.09408   0.00000  -0.09407  -0.27868
    D6        1.81020  -0.00020  -0.10726   0.00000  -0.10723   1.70296
    D7       -0.00611  -0.00070  -0.04209   0.00000  -0.04210  -0.04821
    D8       -3.11190  -0.00079  -0.03653   0.00000  -0.03652   3.13477
    D9       -0.11077   0.00019   0.05668   0.00000   0.05690  -0.05387
   D10        2.99440   0.00027   0.05132   0.00000   0.05149   3.04590
   D11        3.06535   0.00055   0.01859   0.00000   0.01867   3.08402
   D12        0.97097   0.00054   0.01545   0.00000   0.01554   0.98651
   D13       -1.15875   0.00060   0.00968   0.00000   0.00975  -1.14900
   D14        0.93162   0.00004   0.00470   0.00000   0.00461   0.93623
   D15       -1.16276   0.00004   0.00155   0.00000   0.00148  -1.16128
   D16        2.99070   0.00010  -0.00422   0.00000  -0.00431   2.98639
   D17       -1.15928  -0.00025   0.01040   0.00000   0.01040  -1.14888
   D18        3.02953  -0.00025   0.00726   0.00000   0.00727   3.03679
   D19        0.89980  -0.00019   0.00148   0.00000   0.00148   0.90128
   D20       -1.69966  -0.00021   0.05778   0.00000   0.05773  -1.64193
   D21        2.55572  -0.00002   0.05286   0.00000   0.05296   2.60868
   D22        0.37200   0.00032   0.08206   0.00000   0.08215   0.45415
   D23        0.50091  -0.00055   0.07819   0.00000   0.07810   0.57901
   D24       -1.52689  -0.00037   0.07327   0.00000   0.07334  -1.45356
   D25        2.57257  -0.00003   0.10247   0.00000   0.10253   2.67510
   D26        2.61448  -0.00040   0.07229   0.00000   0.07218   2.68666
   D27        0.58668  -0.00021   0.06737   0.00000   0.06742   0.65410
   D28       -1.59704   0.00012   0.09657   0.00000   0.09661  -1.50043
   D29       -0.35035   0.00003  -0.04769   0.00000  -0.04779  -0.39814
   D30        1.32620   0.00024  -0.02392   0.00000  -0.02403   1.30217
   D31        3.11174   0.00002  -0.00684   0.00000  -0.00683   3.10491
   D32       -1.63446   0.00047   0.01718   0.00000   0.01683  -1.61762
   D33        1.75088  -0.00064  -0.03679   0.00000  -0.03671   1.71416
   D34       -2.85576  -0.00042  -0.01303   0.00000  -0.01295  -2.86871
   D35       -1.07022  -0.00064   0.00405   0.00000   0.00425  -1.06598
   D36        0.46677  -0.00020   0.02807   0.00000   0.02791   0.49468
   D37       -2.50411   0.00006  -0.02568   0.00000  -0.02569  -2.52980
   D38       -0.82756   0.00028  -0.00191   0.00000  -0.00193  -0.82949
   D39        0.95798   0.00006   0.01516   0.00000   0.01527   0.97325
   D40        2.49497   0.00050   0.03918   0.00000   0.03893   2.53390
   D41        0.26037   0.00002  -0.00235   0.00000  -0.00243   0.25794
   D42       -1.51564   0.00028   0.04594   0.00000   0.04598  -1.46966
   D43        1.81723   0.00057   0.02303   0.00000   0.02319   1.84041
   D44        2.97668   0.00041   0.05874   0.00000   0.05901   3.03569
   D45        2.96856   0.00035   0.05273   0.00000   0.05284   3.02141
   D46        0.83925   0.00053   0.05466   0.00000   0.05479   0.89404
   D47       -1.19012   0.00023   0.05436   0.00000   0.05444  -1.13568
   D48        1.46281  -0.00002   0.03561   0.00000   0.03551   1.49832
   D49       -0.66649   0.00015   0.03754   0.00000   0.03745  -0.62905
   D50       -2.69587  -0.00015   0.03724   0.00000   0.03711  -2.65876
   D51       -1.48647   0.00024   0.01289   0.00000   0.01292  -1.47355
   D52        2.66741   0.00042   0.01483   0.00000   0.01486   2.68227
   D53        0.63803   0.00012   0.01452   0.00000   0.01452   0.65255
   D54        0.27671   0.00003  -0.00357   0.00000  -0.00354   0.27317
   D55       -1.85260   0.00020  -0.00164   0.00000  -0.00159  -1.85419
   D56        2.40122  -0.00010  -0.00194   0.00000  -0.00194   2.39928
   D57       -1.75329  -0.00076  -0.02899   0.00000  -0.02869  -1.78198
   D58       -2.99558  -0.00018   0.02949   0.00000   0.02934  -2.96624
   D59        1.56884  -0.00054   0.01347   0.00000   0.01351   1.58235
   D60       -0.14693  -0.00014  -0.01249   0.00000  -0.01253  -0.15946
   D61       -0.72494   0.00018  -0.02844   0.00000  -0.02844  -0.75338
   D62       -2.93063  -0.00031  -0.03022   0.00000  -0.03021  -2.96084
   D63        1.35564  -0.00001  -0.03009   0.00000  -0.03010   1.32554
   D64        2.45403   0.00052  -0.02602   0.00000  -0.02602   2.42801
   D65        0.24835   0.00004  -0.02780   0.00000  -0.02779   0.22055
   D66       -1.74857   0.00033  -0.02767   0.00000  -0.02768  -1.77625
   D67       -3.09807   0.00047   0.01114   0.00000   0.01113  -3.08693
   D68        0.00593   0.00013   0.00876   0.00000   0.00876   0.01469
   D69       -0.02174   0.00015   0.02697   0.00000   0.02697   0.00523
   D70       -3.12313   0.00052   0.02957   0.00000   0.02957  -3.09356
   D71       -1.09266   0.00004   0.00264   0.00000   0.00259  -1.09007
   D72        3.09861  -0.00011   0.00220   0.00000   0.00215   3.10076
   D73        1.01601  -0.00011   0.00217   0.00000   0.00211   1.01812
   D74        1.05835   0.00025   0.00372   0.00000   0.00377   1.06211
   D75       -1.03357   0.00010   0.00328   0.00000   0.00333  -1.03024
   D76       -3.11616   0.00010   0.00324   0.00000   0.00329  -3.11287
   D77       -3.12467   0.00013   0.00401   0.00000   0.00402  -3.12065
   D78        1.06660  -0.00001   0.00357   0.00000   0.00358   1.07018
   D79       -1.01600  -0.00002   0.00354   0.00000   0.00354  -1.01245
   D80       -0.34030  -0.00003   0.01597   0.00000   0.01599  -0.32431
   D81        1.78692   0.00009   0.00938   0.00000   0.00937   1.79629
   D82       -2.46042  -0.00026   0.00937   0.00000   0.00940  -2.45102
   D83       -2.55212   0.00022   0.01712   0.00000   0.01714  -2.53498
   D84       -0.42489   0.00034   0.01053   0.00000   0.01052  -0.41437
   D85        1.61095  -0.00001   0.01052   0.00000   0.01055   1.62150
   D86        1.61668   0.00011   0.01666   0.00000   0.01669   1.63337
   D87       -2.53928   0.00023   0.01007   0.00000   0.01007  -2.52921
   D88       -0.50344  -0.00011   0.01006   0.00000   0.01010  -0.49334
         Item               Value     Threshold  Converged?
 Maximum Force            0.002052     0.000450     NO 
 RMS     Force            0.000491     0.000300     NO 
 Maximum Displacement     0.351735     0.001800     NO 
 RMS     Displacement     0.097466     0.001200     NO 
 Predicted change in Energy=-2.988147D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 15:49:23 2021, MaxMem=  4294967296 cpu:        55.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.733438   -0.374648   -0.956911
      2          6           0        2.895584    0.270166    0.408014
      3          6           0        4.048061    1.262041    0.509740
      4          1           0        4.041412    1.706351    1.498890
      5          1           0        3.963017    2.051658   -0.229979
      6          1           0        5.013784    0.778003    0.396228
      7          7           0        1.592584    0.854231    0.762183
      8          1           0        3.071221   -0.559565    1.089938
      9          1           0        1.558920    1.828787    0.491139
     10          1           0        1.475703    0.838507    1.764847
     11          8           0        3.781898   -0.738968   -1.636543
     12          1           0        4.612495   -0.520021   -1.209247
     13          8           0        1.628068   -0.602526   -1.420451
     14         29           0        0.089318   -0.146610   -0.193884
     15         17           0        0.032312   -2.192415    1.114279
     16          6           0       -2.401641   -0.224342   -1.381707
     17          6           0       -2.764631    0.446744   -0.079541
     18          6           0       -3.767886    1.580812   -0.233357
     19          1           0       -3.363965    2.380783   -0.847122
     20          1           0       -4.005850    1.980416    0.746412
     21          1           0       -4.681896    1.220830   -0.689961
     22          7           0       -1.509029    0.859446    0.572003
     23          1           0       -3.207019   -0.345678    0.521339
     24          1           0       -1.367660    1.854288    0.454688
     25          1           0       -1.571044    0.697867    1.566480
     26          8           0       -3.400906   -0.460070   -2.177232
     27          1           0       -3.111061   -0.931621   -2.966387
     28          8           0       -1.255944   -0.559265   -1.645556
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518255   0.000000
     3  C    2.560869   1.523931   0.000000
     4  H    3.474522   2.136716   1.084376   0.000000
     5  H    2.815538   2.172593   1.085316   1.764758   0.000000
     6  H    2.891291   2.178258   1.086186   1.738736   1.765912
     7  N    2.401452   1.471182   2.501880   2.695479   2.834991
     8  H    2.082758   1.088265   2.146880   2.498577   3.058753
     9  H    2.886428   2.054965   2.552914   2.682036   2.519795
    10  H    3.234441   2.044522   2.893389   2.721534   3.411422
    11  O    1.301499   2.446246   2.946424   3.984705   3.130307
    12  H    1.901490   2.487511   2.539537   3.552023   2.827423
    13  O    1.220099   2.389870   3.613671   4.435955   3.730135
    14  Cu   2.761445   2.900192   4.260403   4.681665   4.454125
    15  Cl   3.858781   3.842063   5.331508   5.605461   5.938825
    16  C    5.154811   5.613220   6.883717   7.316990   6.856787
    17  C    5.627896   5.683918   6.886561   7.099314   6.918066
    18  C    6.827486   6.821363   7.857661   8.000099   7.745230
    19  H    6.691993   6.723989   7.617794   7.797323   7.360290
    20  H    7.339321   7.118234   8.089348   8.087011   8.028777
    21  H    7.589729   7.715408   8.812102   9.006826   8.696919
    22  N    4.675370   4.446882   5.572002   5.690673   5.657547
    23  H    6.121690   6.134646   7.431089   7.596458   7.597442
    24  H    4.876450   4.548282   5.448286   5.510925   5.378089
    25  H    5.103563   4.634193   5.745375   5.702743   5.973764
    26  O    6.255131   6.845622   8.103863   8.578773   8.020470
    27  H    6.205351   6.993616   8.255219   8.834900   8.150489
    28  O    4.052590   4.705348   6.007906   6.563729   6.004860
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441562   0.000000
     8  H    2.458429   2.071861   0.000000
     9  H    3.612373   1.012106   2.889609   0.000000
    10  H    3.794048   1.009577   2.226160   1.615522   0.000000
    11  O    2.819734   3.617356   2.823287   4.007747   4.401866
    12  H    2.103199   3.859400   2.768274   4.211001   4.531038
    13  O    4.082800   2.624365   2.895961   3.093582   3.499417
    14  Cu   5.045147   2.043417   3.272686   2.555618   2.594060
    15  Cl   5.844147   3.440999   3.449893   4.346137   3.419519
    16  C    7.691182   4.659765   6.014451   4.838279   5.105316
    17  C    7.799989   4.456440   6.036348   4.574802   4.640654
    18  C    8.840736   5.500332   7.287366   5.381566   5.660306
    19  H    8.619832   5.430249   7.335494   5.131320   5.711688
    20  H    9.106164   5.710604   7.526914   5.572685   5.691097
    21  H    9.766377   6.450753   8.151606   6.380627   6.639901
    22  N    6.525689   3.107442   4.822918   3.218458   3.214333
    23  H    8.298187   4.953178   6.307563   5.238644   4.987634
    24  H    6.471834   3.139698   5.092532   2.926918   3.291358
    25  H    6.688488   3.268009   4.833100   3.497430   3.056435
    26  O    8.886087   5.941590   7.250705   6.079388   6.403718
    27  H    8.957851   6.262250   7.403567   6.432967   6.823220
    28  O    6.728050   3.988645   5.119305   4.265176   4.587648
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959381   0.000000
    13  O    2.168939   2.993029   0.000000
    14  Cu   4.008404   4.650756   2.019920   0.000000
    15  Cl   4.872261   5.401273   3.391024   2.428962   0.000000
    16  C    6.210148   7.022484   4.047601   2.760769   4.003421
    17  C    6.832804   7.525480   4.711136   2.917219   4.026568
    18  C    8.021818   8.694633   5.940747   4.226532   5.522216
    19  H    7.837053   8.495276   5.843734   4.328926   6.024611
    20  H    8.586183   9.184370   6.565661   4.709437   5.818470
    21  H    8.739145   9.470266   6.608622   4.988033   6.093380
    22  N    5.952018   6.522947   3.993571   2.038000   3.461741
    23  H    7.325032   8.010626   5.216760   3.378907   3.775617
    24  H    6.133202   6.645921   4.304238   2.558715   4.332526
    25  H    6.401394   6.886513   4.565862   2.562972   3.336011
    26  O    7.208523   8.071877   5.087592   4.026611   5.061822
    27  H    7.022713   7.931600   4.995755   4.306442   5.303039
    28  O    5.041055   5.884767   2.893107   2.021724   3.455933
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509223   0.000000
    18  C    2.538486   1.521937   0.000000
    19  H    2.828166   2.165385   1.086192   0.000000
    20  H    3.458805   2.138918   1.084554   1.763990   0.000000
    21  H    2.786862   2.155860   1.083277   1.762706   1.759880
    22  N    2.405896   1.473557   2.504279   2.787324   2.742463
    23  H    2.070010   1.088437   2.143712   3.054653   2.469716
    24  H    2.960096   2.053803   2.511829   2.440726   2.657265
    25  H    3.198776   2.048681   2.974075   3.445613   2.871536
    26  O    1.298830   2.372228   2.842274   3.137037   3.856115
    27  H    1.874761   3.217730   3.770038   3.940464   4.802653
    28  O    1.222461   2.395953   3.589441   3.704744   4.442237
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433692   0.000000
    23  H    2.469101   2.082801   0.000000
    24  H    3.563096   1.011661   2.868368   0.000000
    25  H    3.878456   1.009424   2.204023   1.617021   0.000000
    26  O    2.584247   3.588679   2.707944   4.051833   4.324880
    27  H    3.504666   4.277223   3.537905   4.743890   5.057051
    28  O    3.977317   2.644686   2.923653   3.201366   3.463646
                   26         27         28
    26  O    0.000000
    27  H    0.963917   0.000000
    28  O    2.212099   2.307531   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.91D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.549263    0.672404    0.640934
      2          6           0        2.814768   -0.654012   -0.048432
      3          6           0        3.935162   -1.479939    0.571993
      4          1           0        4.004869   -2.426060    0.046761
      5          1           0        3.752987   -1.675375    1.623910
      6          1           0        4.902903   -0.997891    0.467557
      7          7           0        1.530303   -1.368761   -0.108961
      8          1           0        3.083133   -0.389517   -1.069384
      9          1           0        1.436336   -1.990489    0.684123
     10          1           0        1.508194   -1.956607   -0.929444
     11          8           0        3.542148    1.397833    1.067350
     12          1           0        4.400568    0.989772    0.936923
     13          8           0        1.414387    1.101865    0.768457
     14         29           0       -0.018563   -0.036063   -0.087026
     15         17           0        0.120680    0.825291   -2.353861
     16          6           0       -2.605111    0.667240    0.574017
     17          6           0       -2.868913   -0.656946   -0.100294
     18          6           0       -3.922414   -1.502533    0.600713
     19          1           0       -3.606694   -1.768217    1.605474
     20          1           0       -4.082122   -2.413376    0.034043
     21          1           0       -4.861476   -0.966034    0.662522
     22          7           0       -1.573676   -1.342748   -0.253285
     23          1           0       -3.224382   -0.390676   -1.093993
     24          1           0       -1.479869   -2.067653    0.446123
     25          1           0       -1.536697   -1.807164   -1.148766
     26          8           0       -3.665128    1.303625    0.971932
     27          1           0       -3.433405    2.160053    1.348722
     28          8           0       -1.477718    1.123975    0.695629
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8945725      0.2938824      0.2919384
 Leave Link  202 at Thu Jul  1 15:49:23 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.0455544726 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2202
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.13D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       7.18%
 GePol: Cavity surface area                          =    297.913 Ang**2
 GePol: Cavity volume                                =    306.363 Ang**3
 Leave Link  301 at Thu Jul  1 15:49:23 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.39D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.55D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 15:49:24 2021, MaxMem=  4294967296 cpu:        18.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 15:49:25 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998814   -0.048667   -0.001258    0.000838 Ang=  -5.58 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994555    0.104170    0.002358   -0.001771 Ang=  11.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.44D-01
 Max alpha theta=  4.351 degrees.
 Max  beta theta=  4.668 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 15:49:27 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14546412.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.22D-15 for   2192.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.59D-15 for   1578    725.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.89D-15 for   2194.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.59D-12 for   1553   1537.
 E= -2747.58959377445    
 DIIS: error= 4.34D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58959377445     IErMin= 1 ErrMin= 4.34D-04
 ErrMax= 4.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.903 Goal=   None    Shift=    0.000
 Gap=   225.943 Goal=   None    Shift=    0.000
 RMSDP=6.75D-04 MaxDP=1.12D-01              OVMax= 1.94D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.41D-04    CP:  1.01D+00
 E= -2747.58963614570     Delta-E=       -0.000042371252 Rises=F Damp=F
 DIIS: error= 5.20D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58963614570     IErMin= 2 ErrMin= 5.20D-05
 ErrMax= 5.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 2.81D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-01 0.932D+00
 Coeff:      0.684D-01 0.932D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.65D-05 MaxDP=2.82D-03 DE=-4.24D-05 OVMax= 4.85D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.24D-05    CP:  1.01D+00  1.02D+00
 E= -2747.58963694352     Delta-E=       -0.000000797813 Rises=F Damp=F
 DIIS: error= 5.58D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58963694352     IErMin= 2 ErrMin= 5.20D-05
 ErrMax= 5.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-01 0.489D+00 0.527D+00
 Coeff:     -0.162D-01 0.489D+00 0.527D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=3.15D-03 DE=-7.98D-07 OVMax= 2.53D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.51D-06    CP:  1.01D+00  1.05D+00  6.70D-01
 E= -2747.58963952608     Delta-E=       -0.000002582560 Rises=F Damp=F
 DIIS: error= 5.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58963952608     IErMin= 4 ErrMin= 5.58D-06
 ErrMax= 5.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.702D-02 0.136D+00 0.174D+00 0.697D+00
 Coeff:     -0.702D-02 0.136D+00 0.174D+00 0.697D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.64D-06 MaxDP=8.03D-04 DE=-2.58D-06 OVMax= 3.96D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.34D-06    CP:  1.01D+00  1.05D+00  6.77D-01  8.02D-01
 E= -2747.58963955558     Delta-E=       -0.000000029501 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58963955558     IErMin= 5 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 1.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-03-0.192D-01-0.625D-02 0.335D+00 0.691D+00
 Coeff:     -0.517D-03-0.192D-01-0.625D-02 0.335D+00 0.691D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.58D-06 MaxDP=5.38D-04 DE=-2.95D-08 OVMax= 2.88D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  1.01D+00  1.05D+00  6.91D-01  1.01D+00  6.36D-01
 E= -2747.58963956517     Delta-E=       -0.000000009593 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58963956517     IErMin= 6 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-09 BMatP= 4.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-03-0.220D-01-0.185D-01 0.105D+00 0.346D+00 0.589D+00
 Coeff:      0.362D-03-0.220D-01-0.185D-01 0.105D+00 0.346D+00 0.589D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.86D-04 DE=-9.59D-09 OVMax= 2.04D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.99D-07    CP:  1.01D+00  1.05D+00  6.92D-01  9.63D-01  8.43D-01
                    CP:  8.56D-01
 E= -2747.58963956821     Delta-E=       -0.000000003040 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58963956821     IErMin= 7 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 6.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-03-0.602D-03-0.162D-02-0.309D-01-0.518D-01 0.753D-01
 Coeff-Com:  0.101D+01
 Coeff:      0.125D-03-0.602D-03-0.162D-02-0.309D-01-0.518D-01 0.753D-01
 Coeff:      0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.85D-07 MaxDP=1.24D-04 DE=-3.04D-09 OVMax= 3.12D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  1.01D+00  1.05D+00  6.93D-01  9.64D-01  9.05D-01
                    CP:  1.04D+00  1.83D+00
 E= -2747.58963957129     Delta-E=       -0.000000003077 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58963957129     IErMin= 8 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 1.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03 0.139D-01 0.110D-01-0.808D-01-0.249D+00-0.321D+00
 Coeff-Com:  0.490D+00 0.114D+01
 Coeff:     -0.173D-03 0.139D-01 0.110D-01-0.808D-01-0.249D+00-0.321D+00
 Coeff:      0.490D+00 0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.76D-07 MaxDP=1.05D-04 DE=-3.08D-09 OVMax= 4.78D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  1.01D+00  1.05D+00  6.90D-01  9.41D-01  1.05D+00
                    CP:  1.17D+00  3.00D+00  1.69D+00
 E= -2747.58963957538     Delta-E=       -0.000000004097 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58963957538     IErMin= 9 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-10 BMatP= 1.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-03 0.661D-02 0.656D-02 0.166D-01-0.249D-01-0.227D+00
 Coeff-Com: -0.143D+01 0.531D+00 0.213D+01
 Coeff:     -0.262D-03 0.661D-02 0.656D-02 0.166D-01-0.249D-01-0.227D+00
 Coeff:     -0.143D+01 0.531D+00 0.213D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.00D-04 DE=-4.10D-09 OVMax= 1.18D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.01D+00  1.05D+00  6.86D-01  9.28D-01  1.26D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58963958183     Delta-E=       -0.000000006447 Rises=F Damp=F
 DIIS: error= 5.10D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58963958183     IErMin=10 ErrMin= 5.10D-07
 ErrMax= 5.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 9.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-05-0.484D-02-0.348D-02 0.443D-01 0.124D+00 0.759D-01
 Coeff-Com: -0.677D+00-0.467D+00 0.725D+00 0.118D+01
 Coeff:     -0.188D-05-0.484D-02-0.348D-02 0.443D-01 0.124D+00 0.759D-01
 Coeff:     -0.677D+00-0.467D+00 0.725D+00 0.118D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.39D-04 DE=-6.45D-09 OVMax= 7.00D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.99D-07    CP:  1.01D+00  1.05D+00  6.83D-01  9.14D-01  1.40D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2747.58963958308     Delta-E=       -0.000000001251 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58963958308     IErMin=11 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-04-0.332D-02-0.272D-02 0.161D-01 0.605D-01 0.630D-01
 Coeff-Com: -0.463D-01-0.303D+00-0.663D-02 0.478D+00 0.745D+00
 Coeff:      0.445D-04-0.332D-02-0.272D-02 0.161D-01 0.605D-01 0.630D-01
 Coeff:     -0.463D-01-0.303D+00-0.663D-02 0.478D+00 0.745D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=1.87D-05 DE=-1.25D-09 OVMax= 1.10D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.88D-08    CP:  1.01D+00  1.05D+00  6.83D-01  9.13D-01  1.42D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.21D+00
 E= -2747.58963958309     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58963958309     IErMin=12 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-12 BMatP= 4.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.606D-05 0.244D-03 0.140D-03-0.420D-02-0.930D-02-0.486D-02
 Coeff-Com:  0.881D-01 0.178D-01-0.879D-01-0.101D+00 0.854D-01 0.102D+01
 Coeff:      0.606D-05 0.244D-03 0.140D-03-0.420D-02-0.930D-02-0.486D-02
 Coeff:      0.881D-01 0.178D-01-0.879D-01-0.101D+00 0.854D-01 0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.76D-08 MaxDP=1.04D-05 DE=-1.00D-11 OVMax= 2.80D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.11D-08    CP:  1.01D+00  1.05D+00  6.83D-01  9.15D-01  1.42D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.26D+00  1.56D+00
 E= -2747.58963958307     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58963958309     IErMin=13 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 7.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.974D-05 0.914D-03 0.750D-03-0.504D-02-0.176D-01-0.167D-01
 Coeff-Com:  0.385D-01 0.780D-01-0.228D-01-0.150D+00-0.169D+00 0.300D+00
 Coeff-Com:  0.962D+00
 Coeff:     -0.974D-05 0.914D-03 0.750D-03-0.504D-02-0.176D-01-0.167D-01
 Coeff:      0.385D-01 0.780D-01-0.228D-01-0.150D+00-0.169D+00 0.300D+00
 Coeff:      0.962D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.03D-08 MaxDP=4.14D-06 DE= 2.73D-11 OVMax= 2.05D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.01D+00  1.05D+00  6.83D-01  9.15D-01  1.42D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.29D+00  1.91D+00  1.51D+00
 E= -2747.58963958327     Delta-E=       -0.000000000207 Rises=F Damp=F
 DIIS: error= 9.93D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58963958327     IErMin=14 ErrMin= 9.93D-08
 ErrMax= 9.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 5.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05-0.348D-03-0.251D-03 0.357D-02 0.912D-02 0.647D-02
 Coeff-Com: -0.611D-01-0.280D-01 0.581D-01 0.965D-01-0.254D-01-0.665D+00
 Coeff-Com: -0.219D+00 0.183D+01
 Coeff:     -0.142D-05-0.348D-03-0.251D-03 0.357D-02 0.912D-02 0.647D-02
 Coeff:     -0.611D-01-0.280D-01 0.581D-01 0.965D-01-0.254D-01-0.665D+00
 Coeff:     -0.219D+00 0.183D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.41D-08 MaxDP=7.33D-06 DE=-2.07D-10 OVMax= 3.52D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.01D+00  1.05D+00  6.83D-01  9.14D-01  1.42D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.32D+00  2.26D+00  2.27D+00  3.00D+00
 E= -2747.58963958325     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 7.80D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58963958327     IErMin=15 ErrMin= 7.80D-08
 ErrMax= 7.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 3.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.876D-05-0.107D-02-0.860D-03 0.668D-02 0.215D-01 0.203D-01
 Coeff-Com: -0.643D-01-0.881D-01 0.428D-01 0.193D+00 0.156D+00-0.632D+00
 Coeff-Com: -0.117D+01 0.860D+00 0.166D+01
 Coeff:      0.876D-05-0.107D-02-0.860D-03 0.668D-02 0.215D-01 0.203D-01
 Coeff:     -0.643D-01-0.881D-01 0.428D-01 0.193D+00 0.156D+00-0.632D+00
 Coeff:     -0.117D+01 0.860D+00 0.166D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.21D-05 DE= 2.46D-11 OVMax= 5.77D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.56D-08    CP:  1.01D+00  1.05D+00  6.83D-01  9.14D-01  1.42D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.34D+00  2.74D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58963958309     Delta-E=        0.000000000158 Rises=F Damp=F
 DIIS: error= 4.53D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58963958327     IErMin=16 ErrMin= 4.53D-08
 ErrMax= 4.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 2.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-05-0.369D-03-0.319D-03 0.132D-02 0.589D-02 0.675D-02
 Coeff-Com:  0.254D-02-0.306D-01-0.133D-01 0.470D-01 0.113D+00 0.125D+00
 Coeff-Com: -0.482D+00-0.801D+00 0.868D+00 0.116D+01
 Coeff:      0.605D-05-0.369D-03-0.319D-03 0.132D-02 0.589D-02 0.675D-02
 Coeff:      0.254D-02-0.306D-01-0.133D-01 0.470D-01 0.113D+00 0.125D+00
 Coeff:     -0.482D+00-0.801D+00 0.868D+00 0.116D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.28D-08 MaxDP=9.60D-06 DE= 1.58D-10 OVMax= 4.59D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.54D-08    CP:  1.01D+00  1.05D+00  6.84D-01  9.14D-01  1.42D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.36D+00  2.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00
 E= -2747.58963958321     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58963958327     IErMin=17 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-05 0.388D-03 0.303D-03-0.271D-02-0.833D-02-0.688D-02
 Coeff-Com:  0.325D-01 0.336D-01-0.280D-01-0.789D-01-0.392D-01 0.331D+00
 Coeff-Com:  0.380D+00-0.653D+00-0.487D+00 0.427D+00 0.110D+01
 Coeff:     -0.221D-05 0.388D-03 0.303D-03-0.271D-02-0.833D-02-0.688D-02
 Coeff:      0.325D-01 0.336D-01-0.280D-01-0.789D-01-0.392D-01 0.331D+00
 Coeff:      0.380D+00-0.653D+00-0.487D+00 0.427D+00 0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.50D-08 MaxDP=5.16D-06 DE=-1.15D-10 OVMax= 2.44D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.23D-09    CP:  1.01D+00  1.05D+00  6.84D-01  9.14D-01  1.42D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  1.50D+00
 E= -2747.58963958328     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.68D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58963958328     IErMin=18 ErrMin= 5.68D-09
 ErrMax= 5.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-14 BMatP= 3.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-05 0.203D-03 0.164D-03-0.113D-02-0.395D-02-0.348D-02
 Coeff-Com:  0.828D-02 0.177D-01-0.539D-02-0.339D-01-0.370D-01 0.803D-01
 Coeff-Com:  0.234D+00-0.133D-01-0.381D+00-0.123D+00 0.310D+00 0.952D+00
 Coeff:     -0.206D-05 0.203D-03 0.164D-03-0.113D-02-0.395D-02-0.348D-02
 Coeff:      0.828D-02 0.177D-01-0.539D-02-0.339D-01-0.370D-01 0.803D-01
 Coeff:      0.234D+00-0.133D-01-0.381D+00-0.123D+00 0.310D+00 0.952D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.51D-06 DE=-7.55D-11 OVMax= 6.97D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.47D-09    CP:  1.01D+00  1.05D+00  6.84D-01  9.14D-01  1.42D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.64D+00  1.37D+00
 E= -2747.58963958324     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 3.95D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58963958328     IErMin=19 ErrMin= 3.95D-09
 ErrMax= 3.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-14 BMatP= 9.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-06-0.112D-03-0.855D-04 0.870D-03 0.254D-02 0.211D-02
 Coeff-Com: -0.116D-01-0.978D-02 0.107D-01 0.244D-01 0.559D-02-0.122D+00
 Coeff-Com: -0.103D+00 0.286D+00 0.942D-01-0.195D+00-0.400D+00 0.278D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.421D-06-0.112D-03-0.855D-04 0.870D-03 0.254D-02 0.211D-02
 Coeff:     -0.116D-01-0.978D-02 0.107D-01 0.244D-01 0.559D-02-0.122D+00
 Coeff:     -0.103D+00 0.286D+00 0.942D-01-0.195D+00-0.400D+00 0.278D+00
 Coeff:      0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.02D-09 MaxDP=7.23D-07 DE= 3.73D-11 OVMax= 3.50D-07

 Error on total polarization charges =  0.01481
 SCF Done:  E(UBHandHLYP) =  -2747.58963958     A.U. after   19 cycles
            NFock= 19  Conv=0.70D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739171228636D+03 PE=-9.637351718467D+03 EE= 2.585545295776D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 15:52:14 2021, MaxMem=  4294967296 cpu:      2651.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14789629D+03


 **** Warning!!: The largest beta MO coefficient is  0.14708359D+03

 Leave Link  801 at Thu Jul  1 15:52:14 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 15:52:15 2021, MaxMem=  4294967296 cpu:        11.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 15:52:15 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     279
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 15:56:35 2021, MaxMem=  4294967296 cpu:      4107.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.88D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.70D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-03 6.14D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-05 8.11D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-07 4.31D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-09 3.83D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.16D-11 2.78D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.79D-13 1.99D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.88D-15 3.51D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-16 1.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.19 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 16:13:54 2021, MaxMem=  4294967296 cpu:     16553.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     279
 Leave Link  701 at Thu Jul  1 16:14:04 2021, MaxMem=  4294967296 cpu:       148.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 16:14:04 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 16:17:32 2021, MaxMem=  4294967296 cpu:      3312.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.25876419D-01-4.55871331D+00 3.10753047D+00
 Polarizability= 1.83345317D+02-3.90394123D-01 1.47700235D+02
                -3.70814928D-01 2.96639705D+00 1.37519909D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000367820   -0.000576292    0.000459796
      2        6          -0.000370851    0.000822165   -0.000600972
      3        6           0.000337264   -0.000596971    0.000160497
      4        1          -0.000403469    0.000117311   -0.000123430
      5        1          -0.000290254    0.000322105   -0.000013214
      6        1          -0.000336569   -0.000383495   -0.000384050
      7        7           0.000103777    0.000513307    0.000640038
      8        1          -0.000131602   -0.000249569   -0.000131122
      9        1           0.001019496    0.000068614   -0.000331414
     10        1           0.000093872   -0.000363986    0.000291499
     11        8          -0.000082647    0.000217476    0.000153323
     12        1           0.000586725    0.000027715   -0.000263495
     13        8           0.000604861    0.000270879    0.000192520
     14       29           0.000618019   -0.000361820   -0.000395434
     15       17          -0.000140459    0.000162607   -0.000109144
     16        6           0.000328962   -0.000377620    0.000025638
     17        6          -0.000138381    0.000077148   -0.000089088
     18        6           0.000064315   -0.000206912   -0.000003991
     19        1           0.000239347   -0.000113928   -0.000173236
     20        1          -0.000004444   -0.000153008   -0.000026773
     21        1          -0.000004626   -0.000065398   -0.000007798
     22        7          -0.000374511   -0.000114632    0.000510498
     23        1           0.000148182    0.000291448    0.000208028
     24        1          -0.001105526   -0.000130842   -0.000036703
     25        1           0.000005073    0.000418110    0.000251797
     26        8           0.000077201    0.000109339    0.000117249
     27        1           0.000103154    0.000025171    0.000061972
     28        8          -0.000579088    0.000251078   -0.000382991
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001105526 RMS     0.000346563
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 16:17:32 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001410082 RMS     0.000289945
 Search for a local minimum.
 Step number  13 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28994D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0 -1  1  0  0  0
     Eigenvalues ---   -0.00470   0.00038   0.00156   0.00252   0.00281
     Eigenvalues ---    0.00289   0.00317   0.00325   0.00744   0.01017
     Eigenvalues ---    0.01202   0.01264   0.01499   0.01773   0.02030
     Eigenvalues ---    0.02514   0.02806   0.02841   0.03495   0.03667
     Eigenvalues ---    0.03980   0.04021   0.04275   0.04715   0.04741
     Eigenvalues ---    0.04760   0.04781   0.04871   0.04945   0.04966
     Eigenvalues ---    0.05250   0.05366   0.05683   0.05844   0.06351
     Eigenvalues ---    0.07860   0.08165   0.09060   0.09661   0.12592
     Eigenvalues ---    0.12782   0.13247   0.13308   0.13405   0.15934
     Eigenvalues ---    0.16092   0.16238   0.17170   0.17562   0.17909
     Eigenvalues ---    0.21085   0.21193   0.23722   0.25186   0.29641
     Eigenvalues ---    0.30257   0.31195   0.31536   0.33435   0.33951
     Eigenvalues ---    0.35883   0.35913   0.35994   0.36087   0.36316
     Eigenvalues ---    0.36545   0.36881   0.37203   0.47134   0.47174
     Eigenvalues ---    0.47986   0.48098   0.51001   0.51527   0.55249
     Eigenvalues ---    0.56060   0.80865   0.82442
 Eigenvalue     1 is  -4.70D-03 should be greater than     0.000000 Eigenvector:
                          D4        D6        D1        D25       D3
   1                   -0.25433  -0.23815  -0.23709   0.22856  -0.22091
                          D5        D28       D2        D22       D44
   1                   -0.21609   0.21114  -0.19885   0.18740   0.17893
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.70255143D-03 EMin=-4.70121330D-03
 I=     1 Eig=   -4.70D-03 Dot1= -4.68D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.68D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -8.97D-05.
 Quintic linear search produced a step of  0.34635.
 Iteration  1 RMS(Cart)=  0.10928437 RMS(Int)=  0.00329309
 Iteration  2 RMS(Cart)=  0.00630680 RMS(Int)=  0.00063810
 Iteration  3 RMS(Cart)=  0.00001605 RMS(Int)=  0.00063805
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00063805
 ITry= 1 IFail=0 DXMaxC= 4.36D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86909  -0.00076  -0.00023  -0.00213  -0.00125   2.86783
    R2        2.45948   0.00039  -0.00007   0.00078   0.00071   2.46019
    R3        2.30565  -0.00073  -0.00025   0.00014   0.00068   2.30633
    R4        2.87981  -0.00093  -0.00177   0.00441   0.00265   2.88246
    R5        2.78013  -0.00036  -0.00010  -0.00046  -0.00042   2.77972
    R6        2.05652   0.00010   0.00029  -0.00099  -0.00069   2.05583
    R7        2.04917  -0.00006   0.00009  -0.00033  -0.00024   2.04893
    R8        2.05095   0.00025  -0.00009   0.00143   0.00134   2.05229
    R9        2.05259  -0.00008   0.00009  -0.00213  -0.00204   2.05055
   R10        1.91260   0.00011   0.00008  -0.00069  -0.00061   1.91200
   R11        1.90782   0.00029   0.00003  -0.00019  -0.00016   1.90767
   R12        3.86150   0.00078  -0.00366   0.02951   0.02483   3.88633
   R13        1.81297   0.00040   0.00011  -0.00035  -0.00025   1.81272
   R14        3.81710   0.00016   0.00611  -0.03022  -0.02449   3.79261
   R15        4.59007  -0.00019   0.00155  -0.01362  -0.01206   4.57801
   R16        3.85126   0.00141   0.00515  -0.02685  -0.02130   3.82996
   R17        3.82051   0.00024  -0.00578   0.03667   0.03127   3.85177
   R18        2.85202  -0.00023  -0.00008   0.00153   0.00090   2.85292
   R19        2.45443  -0.00027  -0.00021   0.00113   0.00092   2.45535
   R20        2.31012  -0.00070   0.00032  -0.00096  -0.00087   2.30925
   R21        2.87604  -0.00054   0.00021  -0.00069  -0.00048   2.87556
   R22        2.78462  -0.00018  -0.00002   0.00059   0.00027   2.78488
   R23        2.05685  -0.00017  -0.00002  -0.00009  -0.00011   2.05674
   R24        2.05261   0.00012   0.00002  -0.00004  -0.00003   2.05258
   R25        2.04951  -0.00008  -0.00002   0.00046   0.00044   2.04995
   R26        2.04710   0.00002   0.00003  -0.00005  -0.00002   2.04708
   R27        1.91176  -0.00027  -0.00003   0.00028   0.00025   1.91201
   R28        1.90754   0.00018  -0.00006   0.00007   0.00001   1.90755
   R29        1.82154  -0.00003   0.00002   0.00009   0.00012   1.82166
    A1        2.09706   0.00014   0.00147   0.00016   0.00199   2.09905
    A2        2.11488  -0.00016  -0.00219   0.00683   0.00391   2.11879
    A3        2.07049   0.00002   0.00065  -0.00661  -0.00562   2.06487
    A4        2.00116  -0.00035   0.00393  -0.01570  -0.01138   1.98978
    A5        1.86549   0.00056  -0.00116   0.00587   0.00377   1.86926
    A6        1.83046  -0.00023  -0.00294   0.00756   0.00472   1.83518
    A7        1.97723  -0.00019   0.00410  -0.01246  -0.00820   1.96903
    A8        1.90960   0.00023  -0.00236   0.01090   0.00842   1.91802
    A9        1.87002  -0.00001  -0.00241   0.00655   0.00437   1.87440
   A10        1.89963  -0.00021   0.00098  -0.00300  -0.00205   1.89757
   A11        1.94849  -0.00003   0.00326  -0.01104  -0.00778   1.94072
   A12        1.95558  -0.00065  -0.00387   0.01394   0.01008   1.96566
   A13        1.89984  -0.00001  -0.00126   0.00299   0.00170   1.90153
   A14        1.85810   0.00058  -0.00113   0.00465   0.00349   1.86159
   A15        1.89933   0.00036   0.00185  -0.00694  -0.00506   1.89428
   A16        1.92545  -0.00044   0.00091  -0.00369  -0.00199   1.92346
   A17        1.91287   0.00017  -0.00050   0.00078   0.00102   1.91389
   A18        1.92248  -0.00049  -0.00452   0.02015   0.01237   1.93485
   A19        1.85159   0.00006   0.00117  -0.00333  -0.00252   1.84907
   A20        1.89848   0.00063   0.00866  -0.03832  -0.02870   1.86978
   A21        1.95183   0.00008  -0.00524   0.02289   0.01846   1.97029
   A22        1.98338   0.00087   0.00038   0.01230   0.01268   1.99606
   A23        2.00127   0.00027  -0.00208   0.01791   0.01291   2.01417
   A24        1.40427  -0.00023  -0.00049  -0.00377  -0.00258   1.40169
   A25        1.74956  -0.00007  -0.01554   0.08829   0.07312   1.82267
   A26        1.73083   0.00035   0.00261  -0.00651  -0.00391   1.72691
   A27        2.75298   0.00013   0.01934  -0.10497  -0.08585   2.66713
   A28        1.72623   0.00006   0.00590  -0.02710  -0.02118   1.70505
   A29        2.78494   0.00015  -0.01385   0.07350   0.05976   2.84470
   A30        1.59561   0.00022  -0.00126   0.00038   0.00439   1.60000
   A31        1.76703  -0.00022   0.00820  -0.04863  -0.04038   1.72665
   A32        1.77132  -0.00007  -0.00461   0.01963   0.01518   1.78650
   A33        1.41896  -0.00022   0.00009   0.00046  -0.00046   1.41850
   A34        2.00879  -0.00007  -0.00028  -0.00122  -0.00133   2.00746
   A35        2.13348   0.00022   0.00051  -0.00068  -0.00053   2.13295
   A36        2.14019  -0.00015  -0.00026   0.00168   0.00159   2.14179
   A37        1.98524  -0.00039  -0.00097   0.00537   0.00448   1.98972
   A38        1.87663   0.00022   0.00043   0.00035   0.00037   1.87701
   A39        1.82384   0.00013   0.00014  -0.00079  -0.00049   1.82334
   A40        1.97979   0.00009   0.00074  -0.00320  -0.00220   1.97759
   A41        1.90748   0.00011  -0.00011  -0.00122  -0.00144   1.90604
   A42        1.88192  -0.00015  -0.00025  -0.00056  -0.00081   1.88112
   A43        1.93989  -0.00039   0.00010   0.00007   0.00018   1.94006
   A44        1.90486  -0.00002   0.00008  -0.00110  -0.00103   1.90383
   A45        1.92962   0.00000  -0.00018   0.00079   0.00061   1.93023
   A46        1.89726   0.00024   0.00003  -0.00001   0.00002   1.89728
   A47        1.89687   0.00014  -0.00009   0.00064   0.00055   1.89742
   A48        1.89451   0.00003   0.00006  -0.00040  -0.00034   1.89417
   A49        1.94319  -0.00038  -0.00106   0.00009  -0.00060   1.94259
   A50        1.90950   0.00057  -0.00179   0.01185   0.01005   1.91956
   A51        1.91708   0.00030   0.00258  -0.01088  -0.00851   1.90857
   A52        1.92113  -0.00039   0.00099  -0.00309  -0.00232   1.91881
   A53        1.91604   0.00011  -0.00040   0.00101   0.00054   1.91658
   A54        1.85484  -0.00020  -0.00028   0.00106   0.00088   1.85572
   A55        1.93788  -0.00021   0.00019  -0.00148  -0.00129   1.93659
   A56        1.99624   0.00015   0.00142  -0.01356  -0.01149   1.98474
    D1        0.69863  -0.00018  -0.03788   0.14225   0.10423   0.80286
    D2        2.90537  -0.00024  -0.03066   0.11931   0.08844   2.99381
    D3       -1.39617  -0.00011  -0.03522   0.13255   0.09713  -1.29904
    D4       -2.48542  -0.00015  -0.03980   0.15260   0.11273  -2.37269
    D5       -0.27868  -0.00020  -0.03258   0.12965   0.09694  -0.18174
    D6        1.70296  -0.00007  -0.03714   0.14289   0.10563   1.80859
    D7       -0.04821  -0.00009  -0.01458   0.06857   0.05399   0.00578
    D8        3.13477  -0.00013  -0.01265   0.05817   0.04552  -3.10290
    D9       -0.05387   0.00000   0.01971  -0.07995  -0.06087  -0.11473
   D10        3.04590   0.00004   0.01783  -0.06960  -0.05235   2.99355
   D11        3.08402   0.00016   0.00647  -0.00954  -0.00328   3.08074
   D12        0.98651   0.00033   0.00538  -0.00439   0.00077   0.98728
   D13       -1.14900   0.00036   0.00338   0.00258   0.00576  -1.14324
   D14        0.93623  -0.00016   0.00160   0.00551   0.00733   0.94356
   D15       -1.16128   0.00001   0.00051   0.01066   0.01138  -1.14990
   D16        2.98639   0.00004  -0.00149   0.01762   0.01637   3.00276
   D17       -1.14888  -0.00019   0.00360  -0.00228   0.00131  -1.14758
   D18        3.03679  -0.00002   0.00252   0.00287   0.00535   3.04215
   D19        0.90128   0.00001   0.00051   0.00984   0.01035   0.91163
   D20       -1.64193  -0.00009   0.01999  -0.07536  -0.05516  -1.69710
   D21        2.60868   0.00000   0.01834  -0.06963  -0.05155   2.55713
   D22        0.45415   0.00011   0.02845  -0.11244  -0.08422   0.36993
   D23        0.57901  -0.00024   0.02705  -0.10006  -0.07274   0.50627
   D24       -1.45356  -0.00016   0.02540  -0.09433  -0.06913  -1.52268
   D25        2.67510  -0.00005   0.03551  -0.13713  -0.10180   2.57330
   D26        2.68666  -0.00008   0.02500  -0.08961  -0.06429   2.62237
   D27        0.65410   0.00000   0.02335  -0.08388  -0.06068   0.59341
   D28       -1.50043   0.00011   0.03346  -0.12669  -0.09336  -1.59379
   D29       -0.39814   0.00009  -0.01655   0.06495   0.04859  -0.34955
   D30        1.30217   0.00012  -0.00832   0.02363   0.01550   1.31767
   D31        3.10491  -0.00004  -0.00237  -0.00986  -0.01226   3.09264
   D32       -1.61762   0.00022   0.00583  -0.03887  -0.03182  -1.64944
   D33        1.71416  -0.00035  -0.01272   0.04861   0.03556   1.74973
   D34       -2.86871  -0.00032  -0.00448   0.00729   0.00247  -2.86624
   D35       -1.06598  -0.00049   0.00147  -0.02620  -0.02529  -1.09127
   D36        0.49468  -0.00022   0.00967  -0.05522  -0.04485   0.44983
   D37       -2.52980   0.00016  -0.00890   0.03409   0.02512  -2.50468
   D38       -0.82949   0.00019  -0.00067  -0.00722  -0.00797  -0.83746
   D39        0.97325   0.00003   0.00529  -0.04072  -0.03573   0.93752
   D40        2.53390   0.00029   0.01348  -0.06973  -0.05529   2.47862
   D41        0.25794   0.00004  -0.00084   0.00476   0.00426   0.26220
   D42       -1.46966   0.00014   0.01592  -0.08897  -0.07313  -1.54279
   D43        1.84041   0.00039   0.00803  -0.03405  -0.02632   1.81409
   D44        3.03569   0.00017   0.02044  -0.10736  -0.08792   2.94777
   D45        3.02141   0.00010   0.01830  -0.07517  -0.05713   2.96428
   D46        0.89404   0.00045   0.01898  -0.07938  -0.06067   0.83337
   D47       -1.13568   0.00019   0.01886  -0.08127  -0.06261  -1.19829
   D48        1.49832  -0.00017   0.01230  -0.04940  -0.03690   1.46141
   D49       -0.62905   0.00018   0.01297  -0.05361  -0.04045  -0.66949
   D50       -2.65876  -0.00008   0.01285  -0.05551  -0.04239  -2.70115
   D51       -1.47355   0.00007   0.00447   0.00500   0.00935  -1.46420
   D52        2.68227   0.00042   0.00515   0.00079   0.00581   2.68808
   D53        0.65255   0.00015   0.00503  -0.00111   0.00387   0.65642
   D54        0.27317  -0.00002  -0.00122   0.03108   0.02976   0.30294
   D55       -1.85419   0.00033  -0.00055   0.02686   0.02622  -1.82797
   D56        2.39928   0.00007  -0.00067   0.02497   0.02428   2.42356
   D57       -1.78198  -0.00040  -0.00994  -0.00173  -0.01296  -1.79494
   D58       -2.96624  -0.00019   0.01016  -0.09369  -0.08255  -3.04879
   D59        1.58235  -0.00029   0.00468  -0.06722  -0.06273   1.51962
   D60       -0.15946  -0.00003  -0.00434  -0.01498  -0.01920  -0.17866
   D61       -0.75338   0.00010  -0.00985   0.02357   0.01369  -0.73969
   D62       -2.96084   0.00009  -0.01046   0.02362   0.01306  -2.94778
   D63        1.32554   0.00011  -0.01042   0.02447   0.01404   1.33958
   D64        2.42801   0.00011  -0.00901   0.02940   0.02033   2.44834
   D65        0.22055   0.00010  -0.00963   0.02946   0.01969   0.24025
   D66       -1.77625   0.00012  -0.00959   0.03031   0.02068  -1.75557
   D67       -3.08693  -0.00003   0.00386   0.00249   0.00634  -3.08059
   D68        0.01469  -0.00003   0.00303  -0.00343  -0.00038   0.01430
   D69        0.00523   0.00003   0.00934  -0.00538   0.00387   0.00910
   D70       -3.09356   0.00004   0.01024   0.00096   0.01109  -3.08247
   D71       -1.09007   0.00002   0.00090  -0.00550  -0.00445  -1.09452
   D72        3.10076  -0.00002   0.00074  -0.00482  -0.00392   3.09684
   D73        1.01812  -0.00006   0.00073  -0.00411  -0.00323   1.01489
   D74        1.06211   0.00007   0.00130  -0.00328  -0.00211   1.06000
   D75       -1.03024   0.00003   0.00115  -0.00260  -0.00158  -1.03182
   D76       -3.11287   0.00000   0.00114  -0.00190  -0.00089  -3.11376
   D77       -3.12065   0.00002   0.00139  -0.00697  -0.00560  -3.12625
   D78        1.07018  -0.00002   0.00124  -0.00629  -0.00507   1.06511
   D79       -1.01245  -0.00005   0.00123  -0.00559  -0.00438  -1.01683
   D80       -0.32431  -0.00001   0.00554  -0.04056  -0.03515  -0.35947
   D81        1.79629   0.00019   0.00324  -0.02763  -0.02442   1.77187
   D82       -2.45102  -0.00021   0.00326  -0.02756  -0.02440  -2.47541
   D83       -2.53498   0.00026   0.00594  -0.04555  -0.03971  -2.57469
   D84       -0.41437   0.00046   0.00364  -0.03262  -0.02897  -0.44335
   D85        1.62150   0.00006   0.00365  -0.03255  -0.02895   1.59255
   D86        1.63337   0.00017   0.00578  -0.04157  -0.03592   1.59744
   D87       -2.52921   0.00037   0.00349  -0.02864  -0.02519  -2.55440
   D88       -0.49334  -0.00003   0.00350  -0.02857  -0.02517  -0.51850
         Item               Value     Threshold  Converged?
 Maximum Force            0.001410     0.000450     NO 
 RMS     Force            0.000290     0.000300     YES
 Maximum Displacement     0.436172     0.001800     NO 
 RMS     Displacement     0.109315     0.001200     NO 
 Predicted change in Energy=-3.413783D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 16:17:34 2021, MaxMem=  4294967296 cpu:        29.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.748842   -0.470552   -0.865136
      2          6           0        2.910541    0.298688    0.433019
      3          6           0        4.010268    1.355019    0.395549
      4          1           0        4.010289    1.890992    1.338060
      5          1           0        3.847917    2.062353   -0.412397
      6          1           0        4.999605    0.923786    0.282850
      7          7           0        1.592988    0.858666    0.770965
      8          1           0        3.145809   -0.454232    1.182208
      9          1           0        1.532422    1.820353    0.462422
     10          1           0        1.480876    0.881651    1.773951
     11          8           0        3.793869   -0.935728   -1.486751
     12          1           0        4.628284   -0.750833   -1.051175
     13          8           0        1.646114   -0.700285   -1.334953
     14         29           0        0.091521   -0.177731   -0.178199
     15         17           0       -0.095188   -2.246716    1.068127
     16          6           0       -2.369905   -0.147117   -1.439934
     17          6           0       -2.750902    0.425085   -0.095830
     18          6           0       -3.764043    1.558023   -0.170073
     19          1           0       -3.363013    2.407468   -0.715419
     20          1           0       -4.013663    1.877058    0.836242
     21          1           0       -4.670996    1.226576   -0.661034
     22          7           0       -1.505289    0.801169    0.596120
     23          1           0       -3.189830   -0.413126    0.442049
     24          1           0       -1.362814    1.800776    0.531233
     25          1           0       -1.582932    0.588904    1.579921
     26          8           0       -3.359302   -0.319024   -2.264414
     27          1           0       -3.059725   -0.735742   -3.080413
     28          8           0       -1.222463   -0.470280   -1.708691
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517591   0.000000
     3  C    2.552103   1.525332   0.000000
     4  H    3.467306   2.136346   1.084248   0.000000
     5  H    2.797953   2.168851   1.086027   1.766303   0.000000
     6  H    2.885825   2.185746   1.085104   1.740029   1.762410
     7  N    2.404089   1.470962   2.496106   2.688984   2.816720
     8  H    2.085537   1.087898   2.153953   2.504335   3.060869
     9  H    2.913817   2.053178   2.522048   2.628983   2.487043
    10  H    3.225053   2.044966   2.919228   2.758024   3.431771
    11  O    1.301874   2.447360   2.972777   4.002092   3.185223
    12  H    1.909312   2.500993   2.628605   3.615190   2.988482
    13  O    1.220456   2.392164   3.578845   4.410106   3.651193
    14  Cu   2.760250   2.923600   4.246773   4.683523   4.379878
    15  Cl   3.870500   3.989592   5.502692   5.835103   6.025620
    16  C    5.161063   5.620481   6.806763   7.251070   6.678241
    17  C    5.625049   5.687494   6.842488   7.065311   6.806267
    18  C    6.856814   6.819071   7.797503   7.926258   7.632497
    19  H    6.757232   6.717391   7.530416   7.671317   7.225541
    20  H    7.357814   7.113258   8.052962   8.039640   7.962278
    21  H    7.614191   7.716064   8.746269   8.933227   8.563424
    22  N    4.674417   4.447319   5.546922   5.670960   5.591467
    23  H    6.081106   6.141765   7.414169   7.612719   7.509190
    24  H    4.900458   4.530727   5.393248   5.434091   5.301941
    25  H    5.085766   4.646602   5.768323   5.747873   5.969464
    26  O    6.268203   6.853368   8.011765   8.495461   7.813125
    27  H    6.222316   7.004165   8.150974   8.741151   7.916006
    28  O    4.059907   4.718046   5.927986   6.499230   5.814066
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442025   0.000000
     8  H    2.478778   2.074626   0.000000
     9  H    3.585726   1.011785   2.880077   0.000000
    10  H    3.821859   1.009493   2.215117   1.613669   0.000000
    11  O    2.836033   3.627811   2.788398   4.063176   4.391467
    12  H    2.172982   3.888921   2.696980   4.299573   4.533488
    13  O    4.062117   2.620695   2.940361   3.097918   3.492149
    14  Cu   5.051256   2.056559   3.354971   2.545374   2.619825
    15  Cl   6.051913   3.547061   3.705411   4.422334   3.573352
    16  C    7.643592   4.648032   6.114985   4.766346   5.120150
    17  C    7.775761   4.450697   6.097358   4.539304   4.648922
    18  C    8.798235   5.483834   7.322833   5.340545   5.634349
    19  H    8.551680   5.400933   7.359013   5.069251   5.655824
    20  H    9.080417   5.698765   7.537416   5.558958   5.662164
    21  H    9.721272   6.436108   8.205187   6.332229   6.625229
    22  N    6.513587   3.103739   4.853065   3.206915   3.211066
    23  H    8.299368   4.959938   6.378858   5.223840   5.026520
    24  H    6.427378   3.111561   5.082963   2.896121   3.236621
    25  H    6.717465   3.288411   4.858734   3.531388   3.083872
    26  O    8.826350   5.926691   7.363012   5.995126   6.416957
    27  H    8.889227   6.246838   7.533779   6.338226   6.840896
    28  O    6.680104   3.980146   5.238258   4.189287   4.611351
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959251   0.000000
    13  O    2.165947   2.996068   0.000000
    14  Cu   3.999281   4.655400   2.006963   0.000000
    15  Cl   4.834341   5.388905   3.346397   2.422578   0.000000
    16  C    6.214194   7.034931   4.055296   2.766140   3.984096
    17  C    6.827920   7.533117   4.704852   2.906809   3.942858
    18  C    8.066875   8.748618   5.977182   4.228273   5.428598
    19  H    7.936805   8.599327   5.927336   4.348065   5.959962
    20  H    8.617750   9.227752   6.587098   4.701466   5.693306
    21  H    8.775609   9.515197   6.638738   4.988666   5.999315
    22  N    5.952834   6.537814   3.989329   2.026726   3.391280
    23  H    7.263982   7.966597   5.160092   3.347743   3.651142
    24  H    6.176738   6.701342   4.334928   2.555949   4.275198
    25  H    6.374870   6.877264   4.537096   2.546077   3.242847
    26  O    7.221699   8.090732   5.105238   4.034903   5.047403
    27  H    7.039282   7.951321   5.019243   4.320252   5.318074
    28  O    5.042766   5.894258   2.901951   2.038271   3.483848
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509698   0.000000
    18  C    2.542375   1.521683   0.000000
    19  H    2.834976   2.165275   1.086178   0.000000
    20  H    3.461242   2.138118   1.084786   1.764179   0.000000
    21  H    2.790831   2.156063   1.083265   1.763033   1.759843
    22  N    2.406724   1.473698   2.502369   2.784146   2.739915
    23  H    2.069999   1.088379   2.142392   3.053764   2.465569
    24  H    2.948562   2.052443   2.513297   2.433724   2.669428
    25  H    3.206334   2.049179   2.959547   3.427018   2.849711
    26  O    1.299318   2.372047   2.841371   3.135787   3.855520
    27  H    1.874434   3.217239   3.771936   3.945244   4.803843
    28  O    1.222002   2.395647   3.597359   3.721556   4.447187
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.432653   0.000000
    23  H    2.469669   2.082288   0.000000
    24  H    3.563043   1.011792   2.871811   0.000000
    25  H    3.868417   1.009431   2.209284   1.617663   0.000000
    26  O    2.584618   3.588154   2.713397   4.036726   4.331136
    27  H    3.507176   4.277296   3.539597   4.728363   5.065009
    28  O    3.983627   2.647400   2.915387   3.192907   3.473727
                   26         27         28
    26  O    0.000000
    27  H    0.963978   0.000000
    28  O    2.213095   2.308164   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.75D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.583273    0.550276    0.662465
      2          6           0        2.832748   -0.703509   -0.155378
      3          6           0        3.874488   -1.640557    0.447414
      4          1           0        3.939923   -2.530520   -0.168442
      5          1           0        3.603681   -1.930408    1.458406
      6          1           0        4.867225   -1.202961    0.468270
      7          7           0        1.529239   -1.354356   -0.357844
      8          1           0        3.172540   -0.347201   -1.125485
      9          1           0        1.395661   -2.089032    0.324884
     10          1           0        1.512368   -1.807525   -1.259748
     11          8           0        3.584399    1.237913    1.131271
     12          1           0        4.447235    0.883213    0.907970
     13          8           0        1.452412    0.960219    0.868891
     14         29           0       -0.007002   -0.009870   -0.109342
     15         17           0        0.020704    1.319592   -2.134347
     16          6           0       -2.576367    0.506725    0.775548
     17          6           0       -2.853164   -0.589041   -0.225386
     18          6           0       -3.919451   -1.579168    0.219808
     19          1           0       -3.611480   -2.110513    1.115693
     20          1           0       -4.086262   -2.300879   -0.572700
     21          1           0       -4.853007   -1.068351    0.422299
     22          7           0       -1.565716   -1.226819   -0.553260
     23          1           0       -3.200045   -0.064610   -1.113763
     24          1           0       -1.475884   -2.100780   -0.051418
     25          1           0       -1.539396   -1.459458   -1.535165
     26          8           0       -3.631002    1.017397    1.336963
     27          1           0       -3.391899    1.745186    1.922118
     28          8           0       -1.446232    0.914082    0.999477
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8857607      0.2957159      0.2915135
 Leave Link  202 at Thu Jul  1 16:17:34 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.6548937233 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2210
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.61%
 GePol: Cavity surface area                          =    300.170 Ang**2
 GePol: Cavity volume                                =    307.147 Ang**3
 Leave Link  301 at Thu Jul  1 16:17:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.44D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.72D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 16:17:35 2021, MaxMem=  4294967296 cpu:        11.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 16:17:35 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995046   -0.099289   -0.004978    0.000730 Ang= -11.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05084446083    
 Leave Link  401 at Thu Jul  1 16:17:42 2021, MaxMem=  4294967296 cpu:        93.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14652300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for    635.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.80D-15 for   1673    447.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    937.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.37D-11 for   1133   1114.
 E= -2747.56314737127    
 DIIS: error= 5.06D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56314737127     IErMin= 1 ErrMin= 5.06D-03
 ErrMax= 5.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 9.22D-02
 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.51D-03 MaxDP=2.63D-01              OVMax= 2.94D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.50D-03    CP:  9.97D-01
 E= -2747.58814006004     Delta-E=       -0.024992688771 Rises=F Damp=F
 DIIS: error= 6.32D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58814006004     IErMin= 2 ErrMin= 6.32D-04
 ErrMax= 6.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 9.22D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03
 Coeff-Com: -0.840D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.834D-01 0.108D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.67D-04 MaxDP=8.93D-02 DE=-2.50D-02 OVMax= 1.00D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.74D-04    CP:  1.00D+00  1.12D+00
 E= -2747.58916167234     Delta-E=       -0.001021612303 Rises=F Damp=F
 DIIS: error= 2.53D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58916167234     IErMin= 3 ErrMin= 2.53D-04
 ErrMax= 2.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-04 BMatP= 1.80D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03
 Coeff-Com: -0.301D-01 0.256D+00 0.775D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.301D-01 0.255D+00 0.775D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.24D-04 MaxDP=4.24D-02 DE=-1.02D-03 OVMax= 3.36D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.89D-04    CP:  9.98D-01  1.11D+00  7.69D-01
 E= -2747.58923893786     Delta-E=       -0.000077265518 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58923893786     IErMin= 4 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 3.44D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com:  0.972D-03-0.913D-01 0.438D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.970D-03-0.911D-01 0.437D+00 0.653D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=2.43D-02 DE=-7.73D-05 OVMax= 2.26D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.79D-05    CP:  1.00D+00  1.12D+00  9.32D-01  7.84D-01
 E= -2747.58929483666     Delta-E=       -0.000055898799 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58929483666     IErMin= 5 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 2.00D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com:  0.193D-02-0.444D-01 0.101D+00 0.212D+00 0.730D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.192D-02-0.443D-01 0.101D+00 0.211D+00 0.730D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.56D-05 MaxDP=6.75D-03 DE=-5.59D-05 OVMax= 1.95D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.67D-05    CP:  9.99D-01  1.12D+00  9.44D-01  8.70D-01  1.03D+00
 E= -2747.58931087658     Delta-E=       -0.000016039918 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58931087658     IErMin= 6 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.58D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com:  0.318D-03 0.155D-01-0.111D+00-0.144D+00 0.262D+00 0.978D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.317D-03 0.155D-01-0.111D+00-0.144D+00 0.262D+00 0.978D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.73D-05 MaxDP=5.40D-03 DE=-1.60D-05 OVMax= 2.82D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  9.99D-01  1.11D+00  9.63D-01  8.97D-01  1.65D+00
                    CP:  1.68D+00
 E= -2747.58933151859     Delta-E=       -0.000020642018 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58933151859     IErMin= 7 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 1.07D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.101D-02 0.320D-01-0.983D-01-0.174D+00-0.325D+00 0.329D+00
 Coeff-Com:  0.124D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.101D-02 0.320D-01-0.982D-01-0.174D+00-0.324D+00 0.329D+00
 Coeff:      0.124D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.47D-05 MaxDP=7.85D-03 DE=-2.06D-05 OVMax= 4.18D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  9.99D-01  1.11D+00  9.55D-01  1.02D+00  2.33D+00
                    CP:  2.92D+00  1.57D+00
 E= -2747.58935756188     Delta-E=       -0.000026043283 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58935756188     IErMin= 8 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-06 BMatP= 7.94D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com: -0.923D-03-0.744D-03 0.775D-01 0.783D-01-0.438D+00-0.100D+01
 Coeff-Com:  0.617D+00 0.167D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.922D-03-0.743D-03 0.775D-01 0.782D-01-0.438D+00-0.999D+00
 Coeff:      0.616D+00 0.167D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=1.44D-02 DE=-2.60D-05 OVMax= 7.66D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.33D-05    CP:  9.99D-01  1.11D+00  9.75D-01  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.24D+00
 E= -2747.58939472721     Delta-E=       -0.000037165332 Rises=F Damp=F
 DIIS: error= 7.16D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58939472721     IErMin= 9 ErrMin= 7.16D-05
 ErrMax= 7.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 5.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-03-0.426D-01 0.180D+00 0.279D+00 0.119D+00-0.118D+01
 Coeff-Com: -0.113D+01 0.121D+01 0.157D+01
 Coeff:      0.679D-03-0.426D-01 0.180D+00 0.279D+00 0.119D+00-0.118D+01
 Coeff:     -0.113D+01 0.121D+01 0.157D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.20D-02 DE=-3.72D-05 OVMax= 1.23D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.18D-05    CP:  9.99D-01  1.10D+00  9.76D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00
 E= -2747.58942393570     Delta-E=       -0.000029208491 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58942393570     IErMin=10 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 3.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-03-0.183D-01 0.575D-01 0.101D+00 0.171D+00-0.264D+00
 Coeff-Com: -0.647D+00 0.106D+00 0.688D+00 0.806D+00
 Coeff:      0.511D-03-0.183D-01 0.575D-01 0.101D+00 0.171D+00-0.264D+00
 Coeff:     -0.647D+00 0.106D+00 0.688D+00 0.806D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.38D-05 MaxDP=5.67D-03 DE=-2.92D-05 OVMax= 3.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.57D-05    CP:  9.99D-01  1.10D+00  9.83D-01  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.25D+00
 E= -2747.58942593241     Delta-E=       -0.000001996707 Rises=F Damp=F
 DIIS: error= 7.22D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58942593241     IErMin=11 ErrMin= 7.22D-06
 ErrMax= 7.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 6.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-04 0.422D-02-0.199D-01-0.314D-01 0.972D-02 0.120D+00
 Coeff-Com:  0.137D+00-0.205D+00-0.142D+00 0.492D-01 0.108D+01
 Coeff:     -0.415D-04 0.422D-02-0.199D-01-0.314D-01 0.972D-02 0.120D+00
 Coeff:      0.137D+00-0.205D+00-0.142D+00 0.492D-01 0.108D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.98D-03 DE=-2.00D-06 OVMax= 7.32D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.99D-01  1.10D+00  9.87D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.27D+00
                    CP:  1.33D+00
 E= -2747.58942608453     Delta-E=       -0.000000152124 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58942608453     IErMin=12 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 8.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-04 0.177D-02-0.505D-02-0.114D-01-0.771D-02-0.550D-03
 Coeff-Com:  0.973D-01-0.487D-01-0.486D-01-0.105D+00 0.189D+00 0.938D+00
 Coeff:     -0.506D-04 0.177D-02-0.505D-02-0.114D-01-0.771D-02-0.550D-03
 Coeff:      0.973D-01-0.487D-01-0.486D-01-0.105D+00 0.189D+00 0.938D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.61D-06 MaxDP=1.14D-03 DE=-1.52D-07 OVMax= 2.62D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.99D-01  1.10D+00  9.90D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.44D+00  1.25D+00
 E= -2747.58942610119     Delta-E=       -0.000000016662 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58942610119     IErMin=13 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 2.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-05-0.265D-03 0.200D-02 0.162D-02 0.130D-03-0.251D-01
 Coeff-Com:  0.115D-01 0.594D-02 0.160D-01-0.339D-01-0.538D-01 0.372D+00
 Coeff-Com:  0.704D+00
 Coeff:     -0.275D-05-0.265D-03 0.200D-02 0.162D-02 0.130D-03-0.251D-01
 Coeff:      0.115D-01 0.594D-02 0.160D-01-0.339D-01-0.538D-01 0.372D+00
 Coeff:      0.704D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=2.23D-04 DE=-1.67D-08 OVMax= 3.66D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.04D-07    CP:  9.99D-01  1.10D+00  9.90D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.45D+00  1.29D+00  1.23D+00
 E= -2747.58942610333     Delta-E=       -0.000000002133 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58942610333     IErMin=14 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.619D-05-0.315D-03 0.119D-02 0.198D-02 0.105D-02-0.598D-02
 Coeff-Com: -0.104D-01 0.844D-02 0.110D-01 0.582D-02-0.527D-01-0.736D-01
 Coeff-Com:  0.191D+00 0.923D+00
 Coeff:      0.619D-05-0.315D-03 0.119D-02 0.198D-02 0.105D-02-0.598D-02
 Coeff:     -0.104D-01 0.844D-02 0.110D-01 0.582D-02-0.527D-01-0.736D-01
 Coeff:      0.191D+00 0.923D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=2.09D-04 DE=-2.13D-09 OVMax= 2.17D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  9.99D-01  1.10D+00  9.90D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.46D+00  1.35D+00  1.41D+00  1.58D+00
 E= -2747.58942610487     Delta-E=       -0.000000001542 Rises=F Damp=F
 DIIS: error= 9.95D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58942610487     IErMin=15 ErrMin= 9.95D-07
 ErrMax= 9.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-05-0.136D-04-0.158D-03 0.114D-03 0.377D-03 0.386D-02
 Coeff-Com: -0.421D-02-0.150D-03-0.614D-04 0.886D-02-0.661D-02-0.126D+00
 Coeff-Com: -0.115D+00 0.312D+00 0.927D+00
 Coeff:      0.185D-05-0.136D-04-0.158D-03 0.114D-03 0.377D-03 0.386D-02
 Coeff:     -0.421D-02-0.150D-03-0.614D-04 0.886D-02-0.661D-02-0.126D+00
 Coeff:     -0.115D+00 0.312D+00 0.927D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.27D-07 MaxDP=1.09D-04 DE=-1.54D-09 OVMax= 2.04D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.91D-07    CP:  9.99D-01  1.10D+00  9.90D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.46D+00  1.39D+00  1.51D+00  1.92D+00  1.32D+00
 E= -2747.58942610603     Delta-E=       -0.000000001163 Rises=F Damp=F
 DIIS: error= 8.84D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58942610603     IErMin=16 ErrMin= 8.84D-07
 ErrMax= 8.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-10 BMatP= 6.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.443D-05 0.264D-03-0.107D-02-0.170D-02-0.395D-03 0.570D-02
 Coeff-Com:  0.852D-02-0.878D-02-0.844D-02-0.195D-02 0.431D-01 0.220D-01
 Coeff-Com: -0.177D+00-0.628D+00 0.270D+00 0.148D+01
 Coeff:     -0.443D-05 0.264D-03-0.107D-02-0.170D-02-0.395D-03 0.570D-02
 Coeff:      0.852D-02-0.878D-02-0.844D-02-0.195D-02 0.431D-01 0.220D-01
 Coeff:     -0.177D+00-0.628D+00 0.270D+00 0.148D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=6.69D-05 DE=-1.16D-09 OVMax= 3.67D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  9.99D-01  1.10D+00  9.90D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.47D+00  1.41D+00  1.59D+00  2.27D+00  1.88D+00
                    CP:  2.15D+00
 E= -2747.58942610758     Delta-E=       -0.000000001546 Rises=F Damp=F
 DIIS: error= 6.96D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58942610758     IErMin=17 ErrMin= 6.96D-07
 ErrMax= 6.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 4.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05 0.790D-04-0.227D-03-0.525D-03-0.557D-03-0.660D-04
 Coeff-Com:  0.335D-02-0.124D-02-0.322D-02-0.492D-02 0.212D-01 0.108D+00
 Coeff-Com:  0.517D-01-0.372D+00-0.704D+00 0.281D+00 0.162D+01
 Coeff:     -0.211D-05 0.790D-04-0.227D-03-0.525D-03-0.557D-03-0.660D-04
 Coeff:      0.335D-02-0.124D-02-0.322D-02-0.492D-02 0.212D-01 0.108D+00
 Coeff:      0.517D-01-0.372D+00-0.704D+00 0.281D+00 0.162D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.21D-07 MaxDP=1.00D-04 DE=-1.55D-09 OVMax= 4.70D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  9.99D-01  1.10D+00  9.89D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  1.47D+00  1.40D+00  1.58D+00  2.63D+00  2.41D+00
                    CP:  3.00D+00  2.35D+00
 E= -2747.58942610891     Delta-E=       -0.000000001329 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58942610891     IErMin=18 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 2.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-05-0.142D-03 0.600D-03 0.102D-02-0.403D-03-0.242D-02
 Coeff-Com: -0.610D-02 0.735D-02 0.326D-02-0.291D-03-0.270D-01 0.478D-02
 Coeff-Com:  0.133D+00 0.366D+00-0.298D+00-0.996D+00 0.250D+00 0.156D+01
 Coeff:      0.185D-05-0.142D-03 0.600D-03 0.102D-02-0.403D-03-0.242D-02
 Coeff:     -0.610D-02 0.735D-02 0.326D-02-0.291D-03-0.270D-01 0.478D-02
 Coeff:      0.133D+00 0.366D+00-0.298D+00-0.996D+00 0.250D+00 0.156D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.58D-07 MaxDP=1.17D-04 DE=-1.33D-09 OVMax= 4.50D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  9.99D-01  1.10D+00  9.88D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  1.47D+00  1.38D+00  1.51D+00  2.77D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  2.43D+00
 E= -2747.58942610952     Delta-E=       -0.000000000611 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58942610952     IErMin=19 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.890D-06-0.608D-04 0.247D-03 0.450D-03-0.707D-05-0.100D-02
 Coeff-Com: -0.239D-02 0.259D-02 0.203D-02 0.733D-03-0.149D-01-0.298D-01
 Coeff-Com:  0.188D-01 0.174D+00 0.128D+00-0.311D+00-0.370D+00 0.361D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.890D-06-0.608D-04 0.247D-03 0.450D-03-0.707D-05-0.100D-02
 Coeff:     -0.239D-02 0.259D-02 0.203D-02 0.733D-03-0.149D-01-0.298D-01
 Coeff:      0.188D-01 0.174D+00 0.128D+00-0.311D+00-0.370D+00 0.361D+00
 Coeff:      0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=1.61D-05 DE=-6.11D-10 OVMax= 1.55D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.08D-08    CP:  9.99D-01  1.10D+00  9.88D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  1.47D+00  1.38D+00  1.50D+00  2.82D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  2.87D+00  1.41D+00
 E= -2747.58942610960     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 3.31D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58942610960     IErMin=20 ErrMin= 3.31D-08
 ErrMax= 3.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 2.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-06 0.212D-04-0.879D-04-0.154D-03 0.963D-04 0.304D-03
 Coeff-Com:  0.102D-02-0.122D-02-0.339D-03 0.636D-04 0.312D-02-0.535D-02
 Coeff-Com: -0.228D-01-0.451D-01 0.737D-01 0.146D+00-0.951D-01-0.246D+00
 Coeff-Com:  0.123D+00 0.107D+01
 Coeff:     -0.269D-06 0.212D-04-0.879D-04-0.154D-03 0.963D-04 0.304D-03
 Coeff:      0.102D-02-0.122D-02-0.339D-03 0.636D-04 0.312D-02-0.535D-02
 Coeff:     -0.228D-01-0.451D-01 0.737D-01 0.146D+00-0.951D-01-0.246D+00
 Coeff:      0.123D+00 0.107D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.26D-08 MaxDP=9.70D-06 DE=-8.64D-11 OVMax= 3.65D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58942610965     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58942610965     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 4.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04-0.783D-04-0.147D-03 0.107D-03 0.264D-03 0.848D-03
 Coeff-Com: -0.117D-02-0.458D-03 0.324D-04 0.550D-02 0.733D-02-0.125D-01
 Coeff-Com: -0.653D-01-0.200D-01 0.141D+00 0.868D-01-0.192D+00-0.291D+00
 Coeff-Com:  0.396D+00 0.945D+00
 Coeff:      0.168D-04-0.783D-04-0.147D-03 0.107D-03 0.264D-03 0.848D-03
 Coeff:     -0.117D-02-0.458D-03 0.324D-04 0.550D-02 0.733D-02-0.125D-01
 Coeff:     -0.653D-01-0.200D-01 0.141D+00 0.868D-01-0.192D+00-0.291D+00
 Coeff:      0.396D+00 0.945D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.70D-05 DE=-4.46D-11 OVMax= 1.51D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.61D-08    CP:  1.00D+00
 E= -2747.58942610961     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58942610965     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-06 0.887D-06-0.214D-04 0.961D-05-0.670D-04 0.904D-04
 Coeff-Com: -0.569D-04-0.489D-04 0.248D-03 0.311D-02 0.395D-02 0.492D-03
 Coeff-Com: -0.229D-01-0.145D-01 0.397D-01 0.336D-01-0.862D-01-0.231D+00
 Coeff-Com:  0.152D+00 0.112D+01
 Coeff:      0.357D-06 0.887D-06-0.214D-04 0.961D-05-0.670D-04 0.904D-04
 Coeff:     -0.569D-04-0.489D-04 0.248D-03 0.311D-02 0.395D-02 0.492D-03
 Coeff:     -0.229D-01-0.145D-01 0.397D-01 0.336D-01-0.862D-01-0.231D+00
 Coeff:      0.152D+00 0.112D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=4.65D-06 DE= 4.37D-11 OVMax= 6.68D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.76D-09    CP:  1.00D+00  1.27D+00
 E= -2747.58942610968     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 8.11D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58942610968     IErMin=20 ErrMin= 8.11D-09
 ErrMax= 8.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-14 BMatP= 3.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-05-0.351D-04 0.352D-04-0.737D-04 0.154D-03-0.245D-04
 Coeff-Com: -0.520D-04-0.832D-03-0.133D-02 0.188D-02 0.111D-01 0.454D-02
 Coeff-Com: -0.240D-01-0.160D-01 0.341D-01 0.503D-01-0.859D-01-0.174D+00
 Coeff-Com:  0.638D-01 0.114D+01
 Coeff:      0.614D-05-0.351D-04 0.352D-04-0.737D-04 0.154D-03-0.245D-04
 Coeff:     -0.520D-04-0.832D-03-0.133D-02 0.188D-02 0.111D-01 0.454D-02
 Coeff:     -0.240D-01-0.160D-01 0.341D-01 0.503D-01-0.859D-01-0.174D+00
 Coeff:      0.638D-01 0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=3.14D-06 DE=-7.28D-11 OVMax= 3.10D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.99D-09    CP:  1.00D+00  1.13D+00  1.12D+00
 E= -2747.58942610970     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 7.30D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58942610970     IErMin=20 ErrMin= 7.30D-09
 ErrMax= 7.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-14 BMatP= 9.42D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.668D-05-0.669D-05 0.133D-04-0.206D-04 0.262D-04 0.153D-04
 Coeff-Com: -0.133D-03-0.866D-03-0.608D-03 0.132D-02 0.540D-02-0.241D-03
 Coeff-Com: -0.108D-01-0.233D-02 0.273D-01 0.423D-01-0.685D-01-0.265D+00
 Coeff-Com:  0.243D+00 0.103D+01
 Coeff:      0.668D-05-0.669D-05 0.133D-04-0.206D-04 0.262D-04 0.153D-04
 Coeff:     -0.133D-03-0.866D-03-0.608D-03 0.132D-02 0.540D-02-0.241D-03
 Coeff:     -0.108D-01-0.233D-02 0.273D-01 0.423D-01-0.685D-01-0.265D+00
 Coeff:      0.243D+00 0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.83D-06 DE=-1.91D-11 OVMax= 2.06D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.09D-09    CP:  1.00D+00  1.03D+00  1.20D+00  1.28D+00
 E= -2747.58942610965     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 6.53D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58942610970     IErMin=20 ErrMin= 6.53D-09
 ErrMax= 6.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-14 BMatP= 4.92D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-05 0.102D-04-0.155D-04 0.541D-05 0.299D-04 0.687D-04
 Coeff-Com: -0.223D-03-0.486D-03-0.314D-03 0.666D-03 0.201D-02-0.504D-03
 Coeff-Com: -0.353D-02-0.206D-02 0.210D-01 0.229D-01-0.557D-01-0.284D+00
 Coeff-Com:  0.138D+00 0.116D+01
 Coeff:     -0.458D-05 0.102D-04-0.155D-04 0.541D-05 0.299D-04 0.687D-04
 Coeff:     -0.223D-03-0.486D-03-0.314D-03 0.666D-03 0.201D-02-0.504D-03
 Coeff:     -0.353D-02-0.206D-02 0.210D-01 0.229D-01-0.557D-01-0.284D+00
 Coeff:      0.138D+00 0.116D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.43D-09 MaxDP=6.13D-07 DE= 5.09D-11 OVMax= 1.89D-07

 Error on total polarization charges =  0.01493
 SCF Done:  E(UBHandHLYP) =  -2747.58942611     A.U. after   25 cycles
            NFock= 25  Conv=0.34D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739169180557D+03 PE=-9.636608514211D+03 EE= 2.585195013820D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 16:23:43 2021, MaxMem=  4294967296 cpu:      5594.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12848601D+03


 **** Warning!!: The largest beta MO coefficient is  0.12926457D+03

 Leave Link  801 at Thu Jul  1 16:23:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 16:24:27 2021, MaxMem=  4294967296 cpu:       648.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 16:24:27 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     281
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 16:28:45 2021, MaxMem=  4294967296 cpu:      4091.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.84D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.78D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 5.44D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-03 5.51D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-05 7.01D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-07 4.12D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-09 3.26D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.17D-11 2.71D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-13 2.55D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-15 4.27D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-15 5.71D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 16:46:10 2021, MaxMem=  4294967296 cpu:     16682.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     281
 Leave Link  701 at Thu Jul  1 16:46:23 2021, MaxMem=  4294967296 cpu:       198.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 16:46:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 16:49:50 2021, MaxMem=  4294967296 cpu:      3293.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.22508818D-01-5.17327094D+00 2.14828585D+00
 Polarizability= 1.83055430D+02 3.92004316D-02 1.46626809D+02
                -3.02851914D-01 3.98585327D+00 1.39137772D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000448394   -0.000456052   -0.000369788
      2        6          -0.000403725   -0.000108262   -0.000915891
      3        6           0.000245625   -0.000074237   -0.000024698
      4        1          -0.000334774    0.000206240   -0.000021740
      5        1          -0.000227432    0.000117374    0.000481349
      6        1          -0.000374378   -0.001242873   -0.000516346
      7        7          -0.000196258    0.000694044    0.000499447
      8        1           0.000551467   -0.000033453    0.000359143
      9        1           0.001760719    0.000377805    0.000041320
     10        1          -0.000237222   -0.000558699    0.000084643
     11        8          -0.000323098   -0.000342936    0.000078361
     12        1           0.000276089    0.001241814    0.000343184
     13        8           0.000639053    0.000178005    0.000079870
     14       29           0.001146796   -0.000226915   -0.000068307
     15       17          -0.000247450    0.000255309   -0.000012056
     16        6           0.000443312   -0.000779172    0.000333871
     17        6          -0.000396124    0.000333032    0.000095934
     18        6          -0.000000821   -0.000230520    0.000061210
     19        1           0.000072232   -0.000196791   -0.000264854
     20        1          -0.000003067   -0.000113612   -0.000215023
     21        1          -0.000000690   -0.000053785   -0.000056837
     22        7          -0.000492392   -0.000085284    0.000336334
     23        1           0.000374049    0.000122750    0.000086803
     24        1          -0.000636039   -0.000085467   -0.000315355
     25        1          -0.000362153    0.000285626    0.000393750
     26        8           0.000124925    0.000245804   -0.000272611
     27        1           0.000015457    0.000057932    0.000199911
     28        8          -0.000965707    0.000472323   -0.000421624
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001760719 RMS     0.000451484
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 16:49:50 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001797913 RMS     0.000463748
 Search for a local minimum.
 Step number  14 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46375D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.73436.
 Iteration  1 RMS(Cart)=  0.11625202 RMS(Int)=  0.00373324
 Iteration  2 RMS(Cart)=  0.00728512 RMS(Int)=  0.00020775
 Iteration  3 RMS(Cart)=  0.00002111 RMS(Int)=  0.00020750
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020750
 ITry= 1 IFail=0 DXMaxC= 4.56D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86783  -0.00113   0.00100   0.00000   0.00064   2.86847
    R2        2.46019  -0.00056  -0.00060   0.00000  -0.00060   2.45959
    R3        2.30633  -0.00104  -0.00050   0.00000  -0.00076   2.30557
    R4        2.88246  -0.00117  -0.00391   0.00000  -0.00391   2.87855
    R5        2.77972  -0.00018   0.00022   0.00000   0.00016   2.77988
    R6        2.05583   0.00038   0.00083   0.00000   0.00083   2.05666
    R7        2.04893   0.00007   0.00028   0.00000   0.00028   2.04921
    R8        2.05229  -0.00023  -0.00108   0.00000  -0.00108   2.05121
    R9        2.05055   0.00021   0.00160   0.00000   0.00160   2.05215
   R10        1.91200   0.00025   0.00053   0.00000   0.00053   1.91253
   R11        1.90767   0.00009   0.00015   0.00000   0.00015   1.90782
   R12        3.88633   0.00122  -0.02264   0.00000  -0.02230   3.86403
   R13        1.81272   0.00063   0.00030   0.00000   0.00030   1.81302
   R14        3.79261   0.00037   0.02467   0.00000   0.02480   3.81741
   R15        4.57801  -0.00020   0.01059   0.00000   0.01059   4.58860
   R16        3.82996   0.00157   0.02158   0.00000   0.02144   3.85139
   R17        3.85177   0.00040  -0.02921   0.00000  -0.02935   3.82243
   R18        2.85292  -0.00036  -0.00104   0.00000  -0.00083   2.85209
   R19        2.45535  -0.00010  -0.00091   0.00000  -0.00091   2.45444
   R20        2.30925  -0.00094   0.00086   0.00000   0.00094   2.31019
   R21        2.87556  -0.00048   0.00058   0.00000   0.00058   2.87615
   R22        2.78488   0.00017  -0.00034   0.00000  -0.00023   2.78465
   R23        2.05674  -0.00020   0.00006   0.00000   0.00006   2.05679
   R24        2.05258   0.00000   0.00004   0.00000   0.00004   2.05262
   R25        2.04995  -0.00022  -0.00035   0.00000  -0.00035   2.04960
   R26        2.04708   0.00004   0.00005   0.00000   0.00005   2.04713
   R27        1.91201  -0.00015  -0.00022   0.00000  -0.00022   1.91179
   R28        1.90755   0.00036  -0.00008   0.00000  -0.00008   1.90747
   R29        1.82166  -0.00020  -0.00006   0.00000  -0.00006   1.82159
    A1        2.09905  -0.00156   0.00035   0.00000   0.00023   2.09928
    A2        2.11879   0.00033  -0.00566   0.00000  -0.00541   2.11338
    A3        2.06487   0.00122   0.00502   0.00000   0.00491   2.06978
    A4        1.98978  -0.00059   0.01290   0.00000   0.01276   2.00254
    A5        1.86926   0.00038  -0.00453   0.00000  -0.00421   1.86505
    A6        1.83518   0.00004  -0.00669   0.00000  -0.00671   1.82847
    A7        1.96903   0.00022   0.01069   0.00000   0.01063   1.97966
    A8        1.91802  -0.00030  -0.00885   0.00000  -0.00881   1.90921
    A9        1.87440   0.00030  -0.00581   0.00000  -0.00588   1.86852
   A10        1.89757   0.00014   0.00258   0.00000   0.00259   1.90017
   A11        1.94072   0.00028   0.00933   0.00000   0.00933   1.95005
   A12        1.96566  -0.00180  -0.01169   0.00000  -0.01170   1.95396
   A13        1.90153  -0.00021  -0.00267   0.00000  -0.00266   1.89888
   A14        1.86159   0.00094  -0.00383   0.00000  -0.00382   1.85777
   A15        1.89428   0.00071   0.00579   0.00000   0.00578   1.90005
   A16        1.92346  -0.00084   0.00279   0.00000   0.00250   1.92596
   A17        1.91389   0.00045  -0.00105   0.00000  -0.00128   1.91262
   A18        1.93485  -0.00060  -0.01532   0.00000  -0.01423   1.92062
   A19        1.84907  -0.00002   0.00301   0.00000   0.00313   1.85220
   A20        1.86978   0.00119   0.03105   0.00000   0.03075   1.90053
   A21        1.97029  -0.00017  -0.01910   0.00000  -0.01938   1.95091
   A22        1.99606  -0.00128  -0.00889   0.00000  -0.00889   1.98718
   A23        2.01417   0.00008  -0.01285   0.00000  -0.01188   2.00229
   A24        1.40169  -0.00030   0.00187   0.00000   0.00132   1.40301
   A25        1.82267  -0.00030  -0.07085   0.00000  -0.07098   1.75169
   A26        1.72691   0.00049   0.00567   0.00000   0.00572   1.73264
   A27        2.66713   0.00050   0.08440   0.00000   0.08451   2.75164
   A28        1.70505   0.00035   0.02203   0.00000   0.02205   1.72710
   A29        2.84470  -0.00012  -0.05919   0.00000  -0.05923   2.78547
   A30        1.60000   0.00026  -0.00330   0.00000  -0.00495   1.59505
   A31        1.72665  -0.00025   0.03880   0.00000   0.03878   1.76543
   A32        1.78650  -0.00019  -0.01619   0.00000  -0.01627   1.77023
   A33        1.41850  -0.00035   0.00000   0.00000   0.00035   1.41885
   A34        2.00746  -0.00005   0.00076   0.00000   0.00070   2.00816
   A35        2.13295   0.00028   0.00077   0.00000   0.00090   2.13384
   A36        2.14179  -0.00023  -0.00137   0.00000  -0.00143   2.14036
   A37        1.98972  -0.00069  -0.00432   0.00000  -0.00434   1.98538
   A38        1.87701   0.00014   0.00004   0.00000   0.00018   1.87719
   A39        1.82334   0.00019   0.00056   0.00000   0.00051   1.82385
   A40        1.97759   0.00058   0.00252   0.00000   0.00244   1.98003
   A41        1.90604   0.00010   0.00089   0.00000   0.00093   1.90697
   A42        1.88112  -0.00035   0.00033   0.00000   0.00033   1.88144
   A43        1.94006  -0.00027  -0.00001   0.00000  -0.00001   1.94005
   A44        1.90383   0.00010   0.00084   0.00000   0.00084   1.90467
   A45        1.93023  -0.00008  -0.00065   0.00000  -0.00065   1.92958
   A46        1.89728   0.00019   0.00002   0.00000   0.00002   1.89730
   A47        1.89742   0.00006  -0.00050   0.00000  -0.00050   1.89692
   A48        1.89417   0.00001   0.00032   0.00000   0.00032   1.89449
   A49        1.94259  -0.00038  -0.00045   0.00000  -0.00062   1.94197
   A50        1.91956   0.00024  -0.00943   0.00000  -0.00942   1.91014
   A51        1.90857   0.00051   0.00901   0.00000   0.00909   1.91767
   A52        1.91881  -0.00007   0.00269   0.00000   0.00278   1.92159
   A53        1.91658  -0.00018  -0.00091   0.00000  -0.00088   1.91571
   A54        1.85572  -0.00010  -0.00090   0.00000  -0.00093   1.85478
   A55        1.93659  -0.00015   0.00116   0.00000   0.00116   1.93774
   A56        1.98474   0.00028   0.01033   0.00000   0.01006   1.99481
    D1        0.80286  -0.00078  -0.11870   0.00000  -0.11864   0.68421
    D2        2.99381  -0.00061  -0.09908   0.00000  -0.09902   2.89479
    D3       -1.29904  -0.00009  -0.11055   0.00000  -0.11048  -1.40952
    D4       -2.37269  -0.00080  -0.12703   0.00000  -0.12702  -2.49971
    D5       -0.18174  -0.00063  -0.10741   0.00000  -0.10739  -0.28913
    D6        1.80859  -0.00011  -0.11888   0.00000  -0.11885   1.68974
    D7        0.00578  -0.00077  -0.05585   0.00000  -0.05585  -0.05008
    D8       -3.10290  -0.00074  -0.04749   0.00000  -0.04749   3.13280
    D9       -0.11473   0.00037   0.06636   0.00000   0.06659  -0.04814
   D10        2.99355   0.00030   0.05807   0.00000   0.05827   3.05182
   D11        3.08074   0.00033   0.00951   0.00000   0.00957   3.09031
   D12        0.98728   0.00033   0.00532   0.00000   0.00539   0.99267
   D13       -1.14324   0.00050  -0.00056   0.00000  -0.00050  -1.14374
   D14        0.94356   0.00010  -0.00351   0.00000  -0.00358   0.93997
   D15       -1.14990   0.00010  -0.00770   0.00000  -0.00777  -1.15767
   D16        3.00276   0.00027  -0.01358   0.00000  -0.01366   2.98911
   D17       -1.14758  -0.00022   0.00304   0.00000   0.00305  -1.14453
   D18        3.04215  -0.00022  -0.00115   0.00000  -0.00113   3.04101
   D19        0.91163  -0.00005  -0.00703   0.00000  -0.00702   0.90460
   D20       -1.69710  -0.00021   0.06279   0.00000   0.06274  -1.63435
   D21        2.55713   0.00004   0.05813   0.00000   0.05824   2.61538
   D22        0.36993   0.00036   0.09337   0.00000   0.09348   0.46341
   D23        0.50627  -0.00053   0.08359   0.00000   0.08350   0.58977
   D24       -1.52268  -0.00029   0.07893   0.00000   0.07900  -1.44368
   D25        2.57330   0.00003   0.11416   0.00000   0.11423   2.68754
   D26        2.62237  -0.00057   0.07513   0.00000   0.07502   2.69739
   D27        0.59341  -0.00033   0.07047   0.00000   0.07053   0.66394
   D28       -1.59379   0.00000   0.10571   0.00000   0.10576  -1.48803
   D29       -0.34955  -0.00003  -0.05396   0.00000  -0.05404  -0.40359
   D30        1.31767   0.00030  -0.02051   0.00000  -0.02058   1.29709
   D31        3.09264   0.00012   0.00636   0.00000   0.00637   3.09901
   D32       -1.64944   0.00033   0.03023   0.00000   0.02988  -1.61956
   D33        1.74973  -0.00067  -0.04034   0.00000  -0.04024   1.70948
   D34       -2.86624  -0.00033  -0.00689   0.00000  -0.00678  -2.87302
   D35       -1.09127  -0.00052   0.01999   0.00000   0.02017  -1.07110
   D36        0.44983  -0.00030   0.04386   0.00000   0.04368   0.49351
   D37       -2.50468  -0.00005  -0.02833   0.00000  -0.02832  -2.53300
   D38       -0.83746   0.00029   0.00513   0.00000   0.00514  -0.83231
   D39        0.93752   0.00010   0.03200   0.00000   0.03209   0.96961
   D40        2.47862   0.00032   0.05587   0.00000   0.05560   2.53422
   D41        0.26220  -0.00011  -0.00397   0.00000  -0.00409   0.25811
   D42       -1.54279   0.00028   0.07136   0.00000   0.07141  -1.47138
   D43        1.81409   0.00061   0.02808   0.00000   0.02823   1.84232
   D44        2.94777   0.00041   0.08698   0.00000   0.08734   3.03511
   D45        2.96428   0.00048   0.06217   0.00000   0.06229   3.02656
   D46        0.83337   0.00066   0.06551   0.00000   0.06563   0.89900
   D47       -1.19829   0.00035   0.06684   0.00000   0.06693  -1.13136
   D48        1.46141  -0.00010   0.04089   0.00000   0.04080   1.50222
   D49       -0.66949   0.00008   0.04423   0.00000   0.04415  -0.62535
   D50       -2.70115  -0.00023   0.04556   0.00000   0.04545  -2.65570
   D51       -1.46420   0.00022  -0.00192   0.00000  -0.00188  -1.46608
   D52        2.68808   0.00040   0.00141   0.00000   0.00146   2.68954
   D53        0.65642   0.00009   0.00275   0.00000   0.00276   0.65919
   D54        0.30294   0.00001  -0.02325   0.00000  -0.02323   0.27971
   D55       -1.82797   0.00019  -0.01992   0.00000  -0.01989  -1.84786
   D56        2.42356  -0.00012  -0.01858   0.00000  -0.01859   2.40497
   D57       -1.79494  -0.00053  -0.00186   0.00000  -0.00150  -1.79644
   D58       -3.04879  -0.00009   0.07209   0.00000   0.07181  -2.97698
   D59        1.51962  -0.00049   0.05123   0.00000   0.05129   1.57091
   D60       -0.17866  -0.00019   0.00933   0.00000   0.00930  -0.16936
   D61       -0.73969   0.00041  -0.02101   0.00000  -0.02100  -0.76069
   D62       -2.94778   0.00003  -0.02123   0.00000  -0.02121  -2.96899
   D63        1.33958   0.00028  -0.02189   0.00000  -0.02189   1.31769
   D64        2.44834   0.00033  -0.02495   0.00000  -0.02493   2.42341
   D65        0.24025  -0.00005  -0.02517   0.00000  -0.02514   0.21511
   D66       -1.75557   0.00020  -0.02583   0.00000  -0.02582  -1.78139
   D67       -3.08059  -0.00001  -0.00037   0.00000  -0.00037  -3.08095
   D68        0.01430   0.00008   0.00365   0.00000   0.00365   0.01795
   D69        0.00910   0.00024   0.00754   0.00000   0.00755   0.01666
   D70       -3.08247   0.00014   0.00324   0.00000   0.00326  -3.07921
   D71       -1.09452   0.00006   0.00433   0.00000   0.00427  -1.09025
   D72        3.09684  -0.00008   0.00377   0.00000   0.00371   3.10055
   D73        1.01489  -0.00010   0.00325   0.00000   0.00319   1.01809
   D74        1.06000   0.00017   0.00295   0.00000   0.00299   1.06299
   D75       -1.03182   0.00004   0.00239   0.00000   0.00243  -1.02939
   D76       -3.11376   0.00001   0.00187   0.00000   0.00191  -3.11185
   D77       -3.12625   0.00018   0.00566   0.00000   0.00566  -3.12059
   D78        1.06511   0.00004   0.00510   0.00000   0.00510   1.07021
   D79       -1.01683   0.00002   0.00458   0.00000   0.00458  -1.01225
   D80       -0.35947   0.00001   0.03195   0.00000   0.03200  -0.32747
   D81        1.77187   0.00001   0.02156   0.00000   0.02156   1.79343
   D82       -2.47541  -0.00026   0.02151   0.00000   0.02154  -2.45387
   D83       -2.57469   0.00038   0.03574   0.00000   0.03577  -2.53891
   D84       -0.44335   0.00038   0.02534   0.00000   0.02534  -0.41801
   D85        1.59255   0.00011   0.02529   0.00000   0.02531   1.61787
   D86        1.59744   0.00013   0.03278   0.00000   0.03282   1.63026
   D87       -2.55440   0.00013   0.02238   0.00000   0.02239  -2.53202
   D88       -0.51850  -0.00014   0.02233   0.00000   0.02236  -0.49614
         Item               Value     Threshold  Converged?
 Maximum Force            0.001798     0.000450     NO 
 RMS     Force            0.000464     0.000300     NO 
 Maximum Displacement     0.455728     0.001800     NO 
 RMS     Displacement     0.117216     0.001200     NO 
 Predicted change in Energy=-2.185235D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 16:49:50 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.734212   -0.367780   -0.960305
      2          6           0        2.895473    0.270907    0.407241
      3          6           0        4.056991    1.249869    0.520579
      4          1           0        4.052578    1.685920    1.513432
      5          1           0        3.983308    2.047406   -0.212029
      6          1           0        5.017155    0.755614    0.406197
      7          7           0        1.595234    0.863041    0.757580
      8          1           0        3.059210   -0.564128    1.085762
      9          1           0        1.566683    1.836860    0.483459
     10          1           0        1.476723    0.850395    1.760095
     11          8           0        3.781527   -0.727620   -1.644190
     12          1           0        4.614720   -0.509672   -1.221399
     13          8           0        1.628420   -0.595083   -1.422999
     14         29           0        0.089316   -0.137907   -0.197068
     15         17           0        0.026922   -2.183213    1.110177
     16          6           0       -2.402666   -0.224790   -1.381627
     17          6           0       -2.765026    0.447551   -0.079890
     18          6           0       -3.774763    1.576022   -0.233014
     19          1           0       -3.377153    2.376846   -0.849790
     20          1           0       -4.011638    1.976394    0.746758
     21          1           0       -4.688348    1.210150   -0.685807
     22          7           0       -1.509884    0.867703    0.567807
     23          1           0       -3.201813   -0.345570    0.524104
     24          1           0       -1.371820    1.862475    0.445914
     25          1           0       -1.570119    0.710389    1.563041
     26          8           0       -3.404747   -0.475072   -2.169134
     27          1           0       -3.115796   -0.951276   -2.955854
     28          8           0       -1.255419   -0.550233   -1.650738
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517929   0.000000
     3  C    2.561162   1.523265   0.000000
     4  H    3.474931   2.136542   1.084397   0.000000
     5  H    2.820156   2.173207   1.085453   1.764280   0.000000
     6  H    2.888108   2.176345   1.085949   1.738346   1.766286
     7  N    2.400692   1.471048   2.503209   2.699441   2.836505
     8  H    2.081001   1.088340   2.146062   2.496477   3.059138
     9  H    2.882362   2.055164   2.558822   2.695051   2.523512
    10  H    3.235089   2.044229   2.890288   2.719186   3.406623
    11  O    1.301558   2.447554   2.944922   3.983619   3.129308
    12  H    1.903842   2.493508   2.538018   3.551891   2.820666
    13  O    1.220053   2.388544   3.616532   4.438709   3.740948
    14  Cu   2.762399   2.899454   4.264198   4.686107   4.465310
    15  Cl   3.861621   3.839976   5.326832   5.598099   5.941327
    16  C    5.156110   5.613915   6.893488   7.328188   6.878335
    17  C    5.628634   5.684167   6.895230   7.109990   6.936643
    18  C    6.831842   6.826807   7.874684   8.020561   7.772407
    19  H    6.700297   6.735054   7.642938   7.827075   7.395382
    20  H    7.342732   7.122650   8.104429   8.105784   8.052545
    21  H    7.593393   7.719539   8.828245   9.025896   8.724855
    22  N    4.676953   4.448496   5.580177   5.701286   5.672301
    23  H    6.118853   6.129486   7.432071   7.598152   7.608824
    24  H    4.879651   4.554599   5.463777   5.531262   5.398564
    25  H    5.104604   4.633630   5.748228   5.706911   5.981558
    26  O    6.257763   6.847406   8.117112   8.593187   8.048386
    27  H    6.208484   6.995677   8.269190   8.849570   8.180339
    28  O    4.053041   4.705258   6.014706   6.571695   6.021783
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441592   0.000000
     8  H    2.457046   2.070686   0.000000
     9  H    3.616741   1.012067   2.890527   0.000000
    10  H    3.791659   1.009574   2.227076   1.615860   0.000000
    11  O    2.816176   3.616432   2.828623   4.001122   4.403568
    12  H    2.100470   3.862382   2.783086   4.207527   4.537192
    13  O    4.080914   2.623386   2.888252   3.090750   3.499215
    14  Cu   5.044393   2.044759   3.263064   2.558405   2.594634
    15  Cl   5.833929   3.444357   3.437558   4.350245   3.424485
    16  C    7.694884   4.662916   6.002937   4.846099   5.106476
    17  C    7.803430   4.459356   6.025277   4.583802   4.641149
    18  C    8.853218   5.506948   7.281661   5.395592   5.663666
    19  H    8.641198   5.440577   7.336380   5.148850   5.718537
    20  H    9.117312   5.716352   7.521041   5.586274   5.693578
    21  H    9.777314   6.456567   8.143168   6.394166   6.642286
    22  N    6.530001   3.110915   4.816123   3.226708   3.215846
    23  H    8.293247   4.952465   6.289964   5.244350   4.984647
    24  H    6.484267   3.146333   5.092331   2.938855   3.296297
    25  H    6.688236   3.269790   4.825233   3.503421   3.056415
    26  O    8.892432   5.946092   7.237750   6.090681   6.405033
    27  H    8.964471   6.266988   7.390213   6.444236   6.824765
    28  O    6.729145   3.990434   5.109271   4.268169   4.589132
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959408   0.000000
    13  O    2.168493   2.994315   0.000000
    14  Cu   4.009282   4.654755   2.020089   0.000000
    15  Cl   4.878766   5.411551   3.391746   2.428180   0.000000
    16  C    6.210154   7.024993   4.048269   2.760562   3.993421
    17  C    6.832673   7.528610   4.710987   2.916121   4.016486
    18  C    8.024693   8.701175   5.943412   4.227286   5.512605
    19  H    7.843181   8.505300   5.849504   4.332025   6.018583
    20  H    8.588466   9.190659   6.567389   4.709448   5.808990
    21  H    8.741409   9.475850   6.610891   4.988206   6.080645
    22  N    5.952899   6.527572   3.993996   2.038069   3.458906
    23  H    7.322193   8.010737   5.213888   3.375610   3.761003
    24  H    6.134665   6.651742   4.305098   2.559272   4.331896
    25  H    6.402680   6.891581   4.566327   2.563457   3.335949
    26  O    7.209846   8.075348   5.089587   4.026314   5.044599
    27  H    7.024496   7.935000   4.998410   4.306415   5.284596
    28  O    5.040072   5.885958   2.893165   2.022741   3.454515
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509260   0.000000
    18  C    2.538678   1.521992   0.000000
    19  H    2.828602   2.165554   1.086198   0.000000
    20  H    3.458905   2.138866   1.084602   1.764058   0.000000
    21  H    2.787035   2.155890   1.083293   1.762755   1.759918
    22  N    2.406427   1.473574   2.504537   2.788152   2.742261
    23  H    2.070033   1.088409   2.143365   3.054485   2.469191
    24  H    2.959599   2.054143   2.513390   2.442291   2.659346
    25  H    3.199807   2.048441   2.972472   3.444446   2.868815
    26  O    1.298836   2.371796   2.844725   3.142430   3.857516
    27  H    1.874707   3.217285   3.772974   3.947178   4.804490
    28  O    1.222501   2.396258   3.588592   3.702846   4.441686
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433869   0.000000
    23  H    2.468590   2.082443   0.000000
    24  H    3.564503   1.011677   2.868876   0.000000
    25  H    3.876911   1.009390   2.203830   1.616972   0.000000
    26  O    2.586090   3.589484   2.703976   4.054059   4.324386
    27  H    3.506821   4.278297   3.533325   4.746648   5.056744
    28  O    3.976813   2.645229   2.925795   3.198540   3.466494
                   26         27         28
    26  O    0.000000
    27  H    0.963946   0.000000
    28  O    2.212238   2.307632   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.05D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.550601    0.687186    0.626295
      2          6           0        2.816033   -0.650416   -0.040395
      3          6           0        3.948528   -1.458326    0.580149
      4          1           0        4.021297   -2.411230    0.067708
      5          1           0        3.779590   -1.641348    1.636639
      6          1           0        4.910419   -0.969339    0.457913
      7          7           0        1.534277   -1.371423   -0.075515
      8          1           0        3.070853   -0.401955   -1.068897
      9          1           0        1.446747   -1.973273    0.733431
     10          1           0        1.509915   -1.979326   -0.881182
     11          8           0        3.541666    1.421629    1.041550
     12          1           0        4.402499    1.015245    0.922041
     13          8           0        1.415128    1.117292    0.745617
     14         29           0       -0.018315   -0.040837   -0.081872
     15         17           0        0.111719    0.771299   -2.366513
     16          6           0       -2.605063    0.679470    0.558905
     17          6           0       -2.867950   -0.659973   -0.085026
     18          6           0       -3.925939   -1.487320    0.630948
     19          1           0       -3.615259   -1.729886    1.643107
     20          1           0       -4.084469   -2.410957    0.084940
     21          1           0       -4.864444   -0.948135    0.675787
     22          7           0       -1.573341   -1.351289   -0.217276
     23          1           0       -3.219069   -0.416825   -1.086139
     24          1           0       -1.481660   -2.058012    0.500796
     25          1           0       -1.535390   -1.838757   -1.100340
     26          8           0       -3.666716    1.329862    0.928850
     27          1           0       -3.435812    2.196626    1.281832
     28          8           0       -1.477217    1.135546    0.679186
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8974038      0.2937040      0.2916069
 Leave Link  202 at Thu Jul  1 16:49:50 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.0020023975 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2200
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       7.09%
 GePol: Cavity surface area                          =    297.962 Ang**2
 GePol: Cavity volume                                =    306.333 Ang**3
 Leave Link  301 at Thu Jul  1 16:49:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.39D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.53D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 16:49:51 2021, MaxMem=  4294967296 cpu:        12.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 16:49:52 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999281   -0.037875   -0.001710    0.000509 Ang=  -4.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993917    0.110028    0.004547   -0.001196 Ang=  12.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.66D-01
 Max alpha theta=  4.971 degrees.
 Max  beta theta=  6.552 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 16:49:56 2021, MaxMem=  4294967296 cpu:        55.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14520000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    455.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.78D-15 for   1651    464.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   2198.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.62D-10 for   1727   1705.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.10D-15 for    151.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.61D-15 for   1847    151.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    329.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.86D-16 for   1828    962.
 E= -2747.58962361023    
 DIIS: error= 4.69D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58962361023     IErMin= 1 ErrMin= 4.69D-04
 ErrMax= 4.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 3.24D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   100.592 Goal=   None    Shift=    0.000
 Gap=   224.492 Goal=   None    Shift=    0.000
 RMSDP=9.34D-04 MaxDP=1.56D-01              OVMax= 2.09D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.75D-04    CP:  1.01D+00
 E= -2747.58966882060     Delta-E=       -0.000045210372 Rises=F Damp=F
 DIIS: error= 5.09D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58966882060     IErMin= 2 ErrMin= 5.09D-05
 ErrMax= 5.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 3.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-01 0.952D+00
 Coeff:      0.476D-01 0.952D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.44D-05 MaxDP=3.77D-03 DE=-4.52D-05 OVMax= 5.33D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.19D-05    CP:  1.01D+00  1.03D+00
 E= -2747.58966962217     Delta-E=       -0.000000801570 Rises=F Damp=F
 DIIS: error= 5.71D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58966962217     IErMin= 2 ErrMin= 5.09D-05
 ErrMax= 5.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-01 0.490D+00 0.525D+00
 Coeff:     -0.143D-01 0.490D+00 0.525D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=2.60D-03 DE=-8.02D-07 OVMax= 2.93D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.70D-06    CP:  1.01D+00  1.05D+00  6.69D-01
 E= -2747.58967182130     Delta-E=       -0.000002199133 Rises=F Damp=F
 DIIS: error= 8.24D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58967182130     IErMin= 4 ErrMin= 8.24D-06
 ErrMax= 8.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.585D-02 0.126D+00 0.167D+00 0.713D+00
 Coeff:     -0.585D-02 0.126D+00 0.167D+00 0.713D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.57D-06 MaxDP=1.20D-03 DE=-2.20D-06 OVMax= 4.22D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.84D-06    CP:  1.01D+00  1.06D+00  6.88D-01  7.26D-01
 E= -2747.58967185256     Delta-E=       -0.000000031256 Rises=F Damp=F
 DIIS: error= 6.23D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58967185256     IErMin= 5 ErrMin= 6.23D-06
 ErrMax= 6.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.418D-03-0.224D-01-0.645D-02 0.357D+00 0.672D+00
 Coeff:     -0.418D-03-0.224D-01-0.645D-02 0.357D+00 0.672D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.69D-06 MaxDP=6.81D-04 DE=-3.13D-08 OVMax= 4.30D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.01D+00  1.06D+00  6.98D-01  9.90D-01  6.38D-01
 E= -2747.58967186560     Delta-E=       -0.000000013043 Rises=F Damp=F
 DIIS: error= 3.01D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58967186560     IErMin= 6 ErrMin= 3.01D-06
 ErrMax= 3.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 5.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-03-0.249D-01-0.207D-01 0.111D+00 0.351D+00 0.584D+00
 Coeff:      0.389D-03-0.249D-01-0.207D-01 0.111D+00 0.351D+00 0.584D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.40D-04 DE=-1.30D-08 OVMax= 3.16D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  1.01D+00  1.06D+00  6.99D-01  9.23D-01  8.53D-01
                    CP:  1.00D+00
 E= -2747.58967187157     Delta-E=       -0.000000005974 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58967187157     IErMin= 7 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-05 0.119D-01 0.730D-02-0.113D+00-0.266D+00-0.152D+00
 Coeff-Com:  0.151D+01
 Coeff:     -0.365D-05 0.119D-01 0.730D-02-0.113D+00-0.266D+00-0.152D+00
 Coeff:      0.151D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=2.18D-04 DE=-5.97D-09 OVMax= 7.30D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.94D-07    CP:  1.01D+00  1.06D+00  6.93D-01  9.06D-01  9.93D-01
                    CP:  1.45D+00  2.68D+00
 E= -2747.58967188214     Delta-E=       -0.000000010567 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58967188214     IErMin= 8 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 4.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-03 0.243D-01 0.189D-01-0.120D+00-0.374D+00-0.523D+00
 Coeff-Com:  0.234D+00 0.174D+01
 Coeff:     -0.332D-03 0.243D-01 0.189D-01-0.120D+00-0.374D+00-0.523D+00
 Coeff:      0.234D+00 0.174D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=2.17D-04 DE=-1.06D-08 OVMax= 1.28D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  1.01D+00  1.06D+00  6.81D-01  8.75D-01  1.24D+00
                    CP:  2.15D+00  3.00D+00  2.22D+00
 E= -2747.58967189602     Delta-E=       -0.000000013881 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58967189602     IErMin= 9 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-03 0.628D-02 0.699D-02 0.291D-01 0.647D-02-0.226D+00
 Coeff-Com: -0.139D+01 0.133D+01 0.124D+01
 Coeff:     -0.263D-03 0.628D-02 0.699D-02 0.291D-01 0.647D-02-0.226D+00
 Coeff:     -0.139D+01 0.133D+01 0.124D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=2.89D-04 DE=-1.39D-08 OVMax= 1.55D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.41D-07    CP:  1.01D+00  1.06D+00  6.68D-01  8.56D-01  1.47D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2747.58967190489     Delta-E=       -0.000000008868 Rises=F Damp=F
 DIIS: error= 5.01D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58967190489     IErMin=10 ErrMin= 5.01D-07
 ErrMax= 5.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 1.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04-0.616D-02-0.396D-02 0.494D-01 0.142D+00 0.640D-01
 Coeff-Com: -0.632D+00-0.580D-01 0.481D+00 0.963D+00
 Coeff:      0.158D-04-0.616D-02-0.396D-02 0.494D-01 0.142D+00 0.640D-01
 Coeff:     -0.632D+00-0.580D-01 0.481D+00 0.963D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.36D-04 DE=-8.87D-09 OVMax= 6.37D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  1.01D+00  1.06D+00  6.64D-01  8.40D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.63D+00
 E= -2747.58967190591     Delta-E=       -0.000000001023 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58967190591     IErMin=11 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-11 BMatP= 3.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-04-0.361D-02-0.272D-02 0.161D-01 0.634D-01 0.488D-01
 Coeff-Com: -0.643D-01-0.198D+00 0.206D-01 0.387D+00 0.733D+00
 Coeff:      0.453D-04-0.361D-02-0.272D-02 0.161D-01 0.634D-01 0.488D-01
 Coeff:     -0.643D-01-0.198D+00 0.206D-01 0.387D+00 0.733D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=2.08D-05 DE=-1.02D-09 OVMax= 7.80D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.50D-08    CP:  1.01D+00  1.06D+00  6.63D-01  8.40D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.75D+00
                    CP:  1.16D+00
 E= -2747.58967190596     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58967190596     IErMin=12 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 5.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-05 0.656D-03 0.428D-03-0.707D-02-0.165D-01-0.990D-02
 Coeff-Com:  0.101D+00-0.858D-02-0.790D-01-0.119D+00 0.624D-01 0.108D+01
 Coeff:      0.279D-05 0.656D-03 0.428D-03-0.707D-02-0.165D-01-0.990D-02
 Coeff:      0.101D+00-0.858D-02-0.790D-01-0.119D+00 0.624D-01 0.108D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.54D-08 MaxDP=1.35D-05 DE=-4.73D-11 OVMax= 3.86D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.44D-08    CP:  1.01D+00  1.06D+00  6.63D-01  8.42D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.78D+00
                    CP:  1.26D+00  1.80D+00
 E= -2747.58967190612     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58967190612     IErMin=13 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04 0.116D-02 0.884D-03-0.597D-02-0.209D-01-0.157D-01
 Coeff-Com:  0.434D-01 0.494D-01-0.234D-01-0.136D+00-0.195D+00 0.291D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.118D-04 0.116D-02 0.884D-03-0.597D-02-0.209D-01-0.157D-01
 Coeff:      0.434D-01 0.494D-01-0.234D-01-0.136D+00-0.195D+00 0.291D+00
 Coeff:      0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.06D-08 MaxDP=6.70D-06 DE=-1.63D-10 OVMax= 3.13D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.27D-08    CP:  1.01D+00  1.06D+00  6.64D-01  8.41D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.80D+00
                    CP:  1.31D+00  2.24D+00  1.52D+00
 E= -2747.58967190605     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58967190612     IErMin=14 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 9.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-06-0.699D-03-0.494D-03 0.661D-02 0.155D-01 0.115D-01
 Coeff-Com: -0.840D-01-0.450D-02 0.674D-01 0.112D+00-0.369D-01-0.907D+00
 Coeff-Com: -0.230D+00 0.205D+01
 Coeff:     -0.542D-06-0.699D-03-0.494D-03 0.661D-02 0.155D-01 0.115D-01
 Coeff:     -0.840D-01-0.450D-02 0.674D-01 0.112D+00-0.369D-01-0.907D+00
 Coeff:     -0.230D+00 0.205D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.40D-05 DE= 6.82D-11 OVMax= 6.55D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.80D-08    CP:  1.01D+00  1.06D+00  6.64D-01  8.40D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.38D+00  2.82D+00  2.66D+00  3.00D+00
 E= -2747.58967190615     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58967190615     IErMin=15 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-12 BMatP= 7.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.162D-02-0.123D-02 0.988D-02 0.301D-01 0.239D-01
 Coeff-Com: -0.897D-01-0.584D-01 0.602D-01 0.211D+00 0.207D+00-0.774D+00
 Coeff-Com: -0.130D+01 0.110D+01 0.159D+01
 Coeff:      0.127D-04-0.162D-02-0.123D-02 0.988D-02 0.301D-01 0.239D-01
 Coeff:     -0.897D-01-0.584D-01 0.602D-01 0.211D+00 0.207D+00-0.774D+00
 Coeff:     -0.130D+01 0.110D+01 0.159D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=2.05D-05 DE=-9.55D-11 OVMax= 9.49D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.01D+00  1.06D+00  6.64D-01  8.40D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58967190606     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 5.10D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58967190615     IErMin=16 ErrMin= 5.10D-08
 ErrMax= 5.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 4.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.669D-05-0.467D-03-0.374D-03 0.174D-02 0.720D-02 0.712D-02
 Coeff-Com: -0.177D-02-0.274D-01-0.666D-02 0.476D-01 0.126D+00 0.678D-01
 Coeff-Com: -0.584D+00-0.501D+00 0.855D+00 0.101D+01
 Coeff:      0.669D-05-0.467D-03-0.374D-03 0.174D-02 0.720D-02 0.712D-02
 Coeff:     -0.177D-02-0.274D-01-0.666D-02 0.476D-01 0.126D+00 0.678D-01
 Coeff:     -0.584D+00-0.501D+00 0.855D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.33D-05 DE= 8.55D-11 OVMax= 6.14D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.07D-08    CP:  1.01D+00  1.06D+00  6.65D-01  8.41D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2747.58967190616     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58967190616     IErMin=17 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 1.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-05 0.505D-03 0.375D-03-0.345D-02-0.100D-01-0.701D-02
 Coeff-Com:  0.356D-01 0.156D-01-0.283D-01-0.689D-01-0.417D-01 0.347D+00
 Coeff-Com:  0.353D+00-0.625D+00-0.386D+00 0.320D+00 0.110D+01
 Coeff:     -0.287D-05 0.505D-03 0.375D-03-0.345D-02-0.100D-01-0.701D-02
 Coeff:      0.356D-01 0.156D-01-0.283D-01-0.689D-01-0.417D-01 0.347D+00
 Coeff:      0.353D+00-0.625D+00-0.386D+00 0.320D+00 0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=6.24D-06 DE=-9.73D-11 OVMax= 2.85D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.43D-09    CP:  1.01D+00  1.06D+00  6.65D-01  8.41D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00  1.46D+00
 E= -2747.58967190612     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 5.62D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58967190616     IErMin=18 ErrMin= 5.62D-09
 ErrMax= 5.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 4.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-05 0.181D-03 0.139D-03-0.944D-03-0.328D-02-0.222D-02
 Coeff-Com:  0.634D-02 0.859D-02-0.476D-02-0.211D-01-0.325D-01 0.542D-01
 Coeff-Com:  0.177D+00-0.304D-01-0.223D+00-0.136D+00 0.213D+00 0.994D+00
 Coeff:     -0.178D-05 0.181D-03 0.139D-03-0.944D-03-0.328D-02-0.222D-02
 Coeff:      0.634D-02 0.859D-02-0.476D-02-0.211D-01-0.325D-01 0.542D-01
 Coeff:      0.177D+00-0.304D-01-0.223D+00-0.136D+00 0.213D+00 0.994D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.31D-06 DE= 3.73D-11 OVMax= 5.76D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.01D+00  1.06D+00  6.65D-01  8.41D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.55D+00  1.14D+00
 E= -2747.58967190611     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 4.34D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58967190616     IErMin=19 ErrMin= 4.34D-09
 ErrMax= 4.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 1.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-06-0.138D-03-0.997D-04 0.103D-02 0.287D-02 0.198D-02
 Coeff-Com: -0.120D-01-0.301D-02 0.942D-02 0.201D-01 0.448D-02-0.117D+00
 Coeff-Com: -0.754D-01 0.231D+00 0.759D-01-0.175D+00-0.341D+00 0.345D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.562D-06-0.138D-03-0.997D-04 0.103D-02 0.287D-02 0.198D-02
 Coeff:     -0.120D-01-0.301D-02 0.942D-02 0.201D-01 0.448D-02-0.117D+00
 Coeff:     -0.754D-01 0.231D+00 0.759D-01-0.175D+00-0.341D+00 0.345D+00
 Coeff:      0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.56D-09 MaxDP=6.37D-07 DE= 1.27D-11 OVMax= 2.88D-07

 Error on total polarization charges =  0.01481
 SCF Done:  E(UBHandHLYP) =  -2747.58967191     A.U. after   19 cycles
            NFock= 19  Conv=0.66D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739170461072D+03 PE=-9.637273381782D+03 EE= 2.585511246406D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 16:52:47 2021, MaxMem=  4294967296 cpu:      2695.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14750949D+03


 **** Warning!!: The largest beta MO coefficient is  0.14699744D+03

 Leave Link  801 at Thu Jul  1 16:52:47 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 16:52:49 2021, MaxMem=  4294967296 cpu:        28.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 16:52:49 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 16:57:18 2021, MaxMem=  4294967296 cpu:      4233.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.89D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.91D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-01 5.75D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-03 6.24D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-05 8.15D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-07 4.35D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-09 3.84D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.19D-11 2.83D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-13 2.03D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-15 3.15D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.12D-15 7.80D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-16 1.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.22 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 17:14:47 2021, MaxMem=  4294967296 cpu:     16710.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Thu Jul  1 17:14:58 2021, MaxMem=  4294967296 cpu:       164.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 17:14:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 17:18:30 2021, MaxMem=  4294967296 cpu:      3330.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.46112284D-01-4.47721215D+00 3.18984430D+00
 Polarizability= 1.83467364D+02-4.22814412D-01 1.47843981D+02
                -2.42302336D-01 2.77775868D+00 1.37354877D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000228655   -0.000384275    0.000283814
      2        6          -0.000323402    0.000487572   -0.000475090
      3        6           0.000258163   -0.000246064    0.000219185
      4        1          -0.000414559    0.000114090   -0.000131704
      5        1          -0.000318743    0.000170239   -0.000066132
      6        1          -0.000115884   -0.000344015   -0.000393038
      7        7           0.000000382    0.000402541    0.000691471
      8        1          -0.000001557   -0.000247736   -0.000174929
      9        1           0.000924535    0.000069737   -0.000360365
     10        1           0.000145890   -0.000290140    0.000381225
     11        8          -0.000135005    0.000066293    0.000065737
     12        1           0.000335450    0.000098391   -0.000017808
     13        8           0.000381639    0.000147824    0.000080556
     14       29           0.000800644   -0.000085403   -0.000586334
     15       17          -0.000122836    0.000217026   -0.000071240
     16        6           0.000447757   -0.000659295    0.000282032
     17        6          -0.000156027    0.000155873   -0.000001848
     18        6           0.000090487   -0.000173123   -0.000017475
     19        1           0.000207452   -0.000132184   -0.000152509
     20        1           0.000003471   -0.000170054   -0.000079783
     21        1           0.000000283   -0.000070480   -0.000009140
     22        7          -0.000347873   -0.000199919    0.000420322
     23        1           0.000135913    0.000247621    0.000147043
     24        1          -0.001062767   -0.000124936   -0.000096773
     25        1           0.000018954    0.000381893    0.000312683
     26        8           0.000108772    0.000175642   -0.000052360
     27        1           0.000076139    0.000183517    0.000029861
     28        8          -0.000708623    0.000209367   -0.000227401
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001062767 RMS     0.000317155
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 17:18:30 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001260962 RMS     0.000263493
 Search for a local minimum.
 Step number  15 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26349D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  1  0  0  0
     Eigenvalues ---   -0.00524   0.00051   0.00151   0.00232   0.00265
     Eigenvalues ---    0.00278   0.00303   0.00326   0.00709   0.01039
     Eigenvalues ---    0.01195   0.01263   0.01511   0.01772   0.01985
     Eigenvalues ---    0.02532   0.02775   0.02809   0.03481   0.03659
     Eigenvalues ---    0.03995   0.04034   0.04252   0.04706   0.04743
     Eigenvalues ---    0.04756   0.04783   0.04877   0.04929   0.04966
     Eigenvalues ---    0.05219   0.05358   0.05671   0.05827   0.06295
     Eigenvalues ---    0.07839   0.08135   0.09021   0.09586   0.12572
     Eigenvalues ---    0.12776   0.13221   0.13286   0.13397   0.15833
     Eigenvalues ---    0.16045   0.16245   0.16950   0.17563   0.17899
     Eigenvalues ---    0.21087   0.21190   0.23770   0.25194   0.29481
     Eigenvalues ---    0.30178   0.31088   0.31550   0.33372   0.33868
     Eigenvalues ---    0.35893   0.35944   0.36009   0.36070   0.36278
     Eigenvalues ---    0.36559   0.36872   0.37210   0.47072   0.47157
     Eigenvalues ---    0.47969   0.48111   0.50937   0.51505   0.55215
     Eigenvalues ---    0.56044   0.80836   0.82454
 Eigenvalue     1 is  -5.24D-03 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D25
   1                   -0.26932  -0.25915  -0.24896  -0.23879   0.23447
                          D5        D2        D28       D22       D23
   1                   -0.22730  -0.21713   0.21518   0.19156   0.17496
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.23820681D-03 EMin=-5.23816807D-03
 I=     1 Eig=   -5.24D-03 Dot1=  8.12D-06
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  8.12D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  4.25D-05.
 Quintic linear search produced a step of -0.30426.
 Iteration  1 RMS(Cart)=  0.10484535 RMS(Int)=  0.00310535
 Iteration  2 RMS(Cart)=  0.00594799 RMS(Int)=  0.00028690
 Iteration  3 RMS(Cart)=  0.00001382 RMS(Int)=  0.00028681
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00028681
 ITry= 1 IFail=0 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86847  -0.00071  -0.00019   0.00235   0.00258   2.87105
    R2        2.45959   0.00009   0.00018  -0.00078  -0.00060   2.45899
    R3        2.30557  -0.00063   0.00023   0.00006   0.00065   2.30622
    R4        2.87855  -0.00071   0.00119  -0.00577  -0.00458   2.87398
    R5        2.77988  -0.00033  -0.00005   0.00042   0.00046   2.78034
    R6        2.05666   0.00010  -0.00025   0.00078   0.00053   2.05719
    R7        2.04921  -0.00006  -0.00009   0.00037   0.00028   2.04949
    R8        2.05121   0.00017   0.00033  -0.00129  -0.00096   2.05025
    R9        2.05215   0.00010  -0.00049   0.00219   0.00170   2.05385
   R10        1.91253   0.00013  -0.00016   0.00089   0.00073   1.91326
   R11        1.90782   0.00037  -0.00005   0.00022   0.00017   1.90799
   R12        3.86403   0.00073   0.00678  -0.02497  -0.01867   3.84537
   R13        1.81302   0.00031  -0.00009   0.00010   0.00001   1.81303
   R14        3.81741   0.00011  -0.00755   0.02604   0.01838   3.83579
   R15        4.58860  -0.00022  -0.00322   0.01195   0.00873   4.59733
   R16        3.85139   0.00126  -0.00652   0.02536   0.01911   3.87050
   R17        3.82243   0.00014   0.00893  -0.03126  -0.02209   3.80033
   R18        2.85209  -0.00025   0.00025  -0.00183  -0.00196   2.85013
   R19        2.45444  -0.00019   0.00028  -0.00109  -0.00082   2.45363
   R20        2.31019  -0.00082  -0.00029   0.00078   0.00032   2.31051
   R21        2.87615  -0.00054  -0.00018   0.00057   0.00039   2.87654
   R22        2.78465  -0.00016   0.00007  -0.00067  -0.00077   2.78388
   R23        2.05679  -0.00017  -0.00002  -0.00012  -0.00014   2.05666
   R24        2.05262   0.00009  -0.00001  -0.00016  -0.00018   2.05244
   R25        2.04960  -0.00014   0.00011  -0.00037  -0.00027   2.04933
   R26        2.04713   0.00002  -0.00002   0.00007   0.00006   2.04719
   R27        1.91179  -0.00025   0.00007  -0.00017  -0.00010   1.91169
   R28        1.90747   0.00024   0.00002  -0.00009  -0.00006   1.90741
   R29        1.82159  -0.00009   0.00002  -0.00015  -0.00013   1.82146
    A1        2.09928  -0.00011  -0.00007   0.00220   0.00241   2.10169
    A2        2.11338  -0.00007   0.00165  -0.00786  -0.00675   2.10663
    A3        2.06978   0.00018  -0.00149   0.00544   0.00421   2.07398
    A4        2.00254  -0.00027  -0.00388   0.01591   0.01238   2.01491
    A5        1.86505   0.00050   0.00128  -0.00705  -0.00639   1.85866
    A6        1.82847  -0.00022   0.00204  -0.00726  -0.00523   1.82324
    A7        1.97966  -0.00031  -0.00323   0.01473   0.01161   1.99127
    A8        1.90921   0.00025   0.00268  -0.01316  -0.01056   1.89865
    A9        1.86852   0.00007   0.00179  -0.00606  -0.00412   1.86440
   A10        1.90017  -0.00022  -0.00079   0.00392   0.00311   1.90327
   A11        1.95005  -0.00023  -0.00284   0.01228   0.00944   1.95949
   A12        1.95396  -0.00043   0.00356  -0.01614  -0.01257   1.94138
   A13        1.89888   0.00008   0.00081  -0.00406  -0.00327   1.89561
   A14        1.85777   0.00052   0.00116  -0.00495  -0.00380   1.85397
   A15        1.90005   0.00032  -0.00176   0.00827   0.00653   1.90659
   A16        1.92596  -0.00040  -0.00076   0.00404   0.00381   1.92977
   A17        1.91262   0.00013   0.00039  -0.00014   0.00050   1.91312
   A18        1.92062  -0.00046   0.00433  -0.02140  -0.01866   1.90195
   A19        1.85220   0.00005  -0.00095   0.00412   0.00297   1.85516
   A20        1.90053   0.00053  -0.00936   0.03770   0.02874   1.92926
   A21        1.95091   0.00016   0.00590  -0.02282  -0.01647   1.93444
   A22        1.98718   0.00025   0.00270  -0.00976  -0.00706   1.98012
   A23        2.00229   0.00017   0.00361  -0.01588  -0.01373   1.98856
   A24        1.40301  -0.00016  -0.00040   0.00322   0.00356   1.40656
   A25        1.75169  -0.00011   0.02160  -0.08278  -0.06096   1.69072
   A26        1.73264   0.00030  -0.00174   0.00779   0.00600   1.73864
   A27        2.75164   0.00013  -0.02571   0.09285   0.06698   2.81862
   A28        1.72710   0.00006  -0.00671   0.03038   0.02367   1.75077
   A29        2.78547   0.00017   0.01802  -0.06928  -0.05121   2.73426
   A30        1.59505   0.00017   0.00151  -0.00304   0.00021   1.59526
   A31        1.76543  -0.00024  -0.01180   0.04084   0.02900   1.79443
   A32        1.77023  -0.00002   0.00495  -0.01285  -0.00775   1.76248
   A33        1.41885  -0.00019  -0.00011  -0.00104  -0.00173   1.41713
   A34        2.00816  -0.00005  -0.00021   0.00074   0.00062   2.00879
   A35        2.13384   0.00025  -0.00027   0.00057   0.00010   2.13394
   A36        2.14036  -0.00020   0.00044  -0.00127  -0.00074   2.13962
   A37        1.98538  -0.00039   0.00132  -0.00360  -0.00222   1.98316
   A38        1.87719   0.00019  -0.00005   0.00003  -0.00022   1.87697
   A39        1.82385   0.00012  -0.00015  -0.00086  -0.00095   1.82290
   A40        1.98003   0.00007  -0.00074   0.00399   0.00335   1.98338
   A41        1.90697   0.00011  -0.00028   0.00050   0.00016   1.90713
   A42        1.88144  -0.00007  -0.00010  -0.00033  -0.00041   1.88103
   A43        1.94005  -0.00036   0.00000  -0.00006  -0.00005   1.94000
   A44        1.90467  -0.00001  -0.00026   0.00108   0.00082   1.90549
   A45        1.92958  -0.00001   0.00020  -0.00082  -0.00062   1.92896
   A46        1.89730   0.00022  -0.00001   0.00002   0.00001   1.89731
   A47        1.89692   0.00013   0.00015  -0.00076  -0.00061   1.89632
   A48        1.89449   0.00003  -0.00010   0.00056   0.00046   1.89495
   A49        1.94197  -0.00039   0.00019  -0.00089  -0.00032   1.94165
   A50        1.91014   0.00053   0.00287  -0.01136  -0.00857   1.90157
   A51        1.91767   0.00030  -0.00277   0.01120   0.00829   1.92596
   A52        1.92159  -0.00040  -0.00084   0.00342   0.00242   1.92401
   A53        1.91571   0.00015   0.00027  -0.00200  -0.00185   1.91386
   A54        1.85478  -0.00018   0.00028  -0.00030   0.00006   1.85484
   A55        1.93774  -0.00015  -0.00035   0.00156   0.00121   1.93895
   A56        1.99481   0.00014  -0.00306   0.01173   0.00917   2.00397
    D1        0.68421   0.00000   0.03610  -0.15549  -0.11950   0.56472
    D2        2.89479  -0.00020   0.03013  -0.13028  -0.10028   2.79451
    D3       -1.40952  -0.00001   0.03361  -0.14328  -0.10982  -1.51934
    D4       -2.49971   0.00001   0.03865  -0.16159  -0.12300  -2.62271
    D5       -0.28913  -0.00019   0.03267  -0.13638  -0.10378  -0.39291
    D6        1.68974   0.00000   0.03616  -0.14937  -0.11332   1.57642
    D7       -0.05008  -0.00006   0.01699  -0.07296  -0.05596  -0.10603
    D8        3.13280  -0.00007   0.01445  -0.06669  -0.05225   3.08054
    D9       -0.04814   0.00004  -0.02026   0.08657   0.06586   0.01771
   D10        3.05182   0.00005  -0.01773   0.08051   0.06237   3.11419
   D11        3.09031   0.00006  -0.00291   0.01467   0.01166   3.10197
   D12        0.99267   0.00024  -0.00164   0.00944   0.00769   1.00036
   D13       -1.14374   0.00030   0.00015   0.00146   0.00153  -1.14221
   D14        0.93997  -0.00015   0.00109  -0.00098   0.00024   0.94021
   D15       -1.15767   0.00003   0.00236  -0.00621  -0.00373  -1.16140
   D16        2.98911   0.00009   0.00415  -0.01418  -0.00990   2.97921
   D17       -1.14453  -0.00022  -0.00093   0.00631   0.00537  -1.13916
   D18        3.04101  -0.00004   0.00035   0.00108   0.00140   3.04241
   D19        0.90460   0.00002   0.00214  -0.00689  -0.00477   0.89984
   D20       -1.63435  -0.00005  -0.01909   0.07923   0.06013  -1.57423
   D21        2.61538   0.00004  -0.01772   0.07196   0.05398   2.66936
   D22        0.46341   0.00005  -0.02844   0.11493   0.08619   0.54960
   D23        0.58977  -0.00024  -0.02541   0.10498   0.07969   0.66946
   D24       -1.44368  -0.00015  -0.02404   0.09770   0.07354  -1.37014
   D25        2.68754  -0.00013  -0.03476   0.14068   0.10575   2.79328
   D26        2.69739  -0.00006  -0.02283   0.09341   0.07073   2.76813
   D27        0.66394   0.00003  -0.02146   0.08613   0.06459   0.72852
   D28       -1.48803   0.00004  -0.03218   0.12911   0.09679  -1.39124
   D29       -0.40359   0.00012   0.01644  -0.06476  -0.04815  -0.45174
   D30        1.29709   0.00017   0.00626  -0.02087  -0.01452   1.28257
   D31        3.09901  -0.00003  -0.00194   0.00584   0.00391   3.10293
   D32       -1.61956   0.00021  -0.00909   0.03582   0.02721  -1.59236
   D33        1.70948  -0.00032   0.01224  -0.04920  -0.03709   1.67239
   D34       -2.87302  -0.00027   0.00206  -0.00532  -0.00346  -2.87648
   D35       -1.07110  -0.00047  -0.00614   0.02140   0.01497  -1.05612
   D36        0.49351  -0.00023  -0.01329   0.05138   0.03826   0.53177
   D37       -2.53300   0.00016   0.00862  -0.03410  -0.02547  -2.55847
   D38       -0.83231   0.00021  -0.00156   0.00978   0.00816  -0.82416
   D39        0.96961   0.00001  -0.00976   0.03650   0.02659   0.99620
   D40        2.53422   0.00025  -0.01692   0.06648   0.04988   2.58410
   D41        0.25811  -0.00002   0.00125  -0.00846  -0.00702   0.25109
   D42       -1.47138   0.00013  -0.02173   0.08023   0.05843  -1.41295
   D43        1.84232   0.00038  -0.00859   0.03179   0.02291   1.86523
   D44        3.03511   0.00012  -0.02658   0.09201   0.06485   3.09996
   D45        3.02656   0.00008  -0.01895   0.07118   0.05205   3.07861
   D46        0.89900   0.00048  -0.01997   0.07516   0.05500   0.95399
   D47       -1.13136   0.00022  -0.02036   0.07568   0.05518  -1.07618
   D48        1.50222  -0.00026  -0.01241   0.04370   0.03148   1.53370
   D49       -0.62535   0.00014  -0.01343   0.04769   0.03443  -0.59092
   D50       -2.65570  -0.00013  -0.01383   0.04821   0.03461  -2.62109
   D51       -1.46608  -0.00001   0.00057  -0.00450  -0.00399  -1.47006
   D52        2.68954   0.00038  -0.00044  -0.00052  -0.00104   2.68850
   D53        0.65919   0.00012  -0.00084   0.00000  -0.00086   0.65833
   D54        0.27971  -0.00004   0.00707  -0.02280  -0.01577   0.26394
   D55       -1.84786   0.00036   0.00605  -0.01881  -0.01282  -1.86068
   D56        2.40497   0.00009   0.00565  -0.01830  -0.01264   2.39233
   D57       -1.79644  -0.00032   0.00046  -0.00918  -0.00911  -1.80555
   D58       -2.97698  -0.00018  -0.02185   0.08026   0.05865  -2.91832
   D59        1.57091  -0.00027  -0.01561   0.05061   0.03490   1.60581
   D60       -0.16936   0.00000  -0.00283   0.00729   0.00450  -0.16486
   D61       -0.76069   0.00024   0.00639  -0.02438  -0.01800  -0.77869
   D62       -2.96899   0.00029   0.00645  -0.02704  -0.02061  -2.98961
   D63        1.31769   0.00023   0.00666  -0.02628  -0.01961   1.29809
   D64        2.42341   0.00008   0.00759  -0.02509  -0.01751   2.40590
   D65        0.21511   0.00013   0.00765  -0.02775  -0.02013   0.19498
   D66       -1.78139   0.00007   0.00786  -0.02698  -0.01912  -1.80051
   D67       -3.08095  -0.00024   0.00011   0.00700   0.00711  -3.07385
   D68        0.01795  -0.00007  -0.00111   0.00776   0.00664   0.02460
   D69        0.01666  -0.00002  -0.00230   0.01085   0.00854   0.02519
   D70       -3.07921  -0.00019  -0.00099   0.01004   0.00902  -3.07018
   D71       -1.09025   0.00003  -0.00130   0.00342   0.00219  -1.08806
   D72        3.10055  -0.00001  -0.00113   0.00273   0.00167   3.10223
   D73        1.01809  -0.00004  -0.00097   0.00187   0.00097   1.01906
   D74        1.06299   0.00003  -0.00091   0.00379   0.00281   1.06581
   D75       -1.02939  -0.00002  -0.00074   0.00311   0.00230  -1.02709
   D76       -3.11185  -0.00005  -0.00058   0.00224   0.00159  -3.11026
   D77       -3.12059   0.00006  -0.00172   0.00634   0.00461  -3.11597
   D78        1.07021   0.00001  -0.00155   0.00566   0.00410   1.07432
   D79       -1.01225  -0.00002  -0.00139   0.00480   0.00340  -1.00886
   D80       -0.32747   0.00000  -0.00974   0.03267   0.02290  -0.30457
   D81        1.79343   0.00014  -0.00656   0.02005   0.01350   1.80694
   D82       -2.45387  -0.00022  -0.00655   0.02050   0.01391  -2.43997
   D83       -2.53891   0.00032  -0.01088   0.03448   0.02356  -2.51535
   D84       -0.41801   0.00046  -0.00771   0.02185   0.01416  -0.40385
   D85        1.61787   0.00010  -0.00770   0.02230   0.01456   1.63243
   D86        1.63026   0.00019  -0.00999   0.03154   0.02151   1.65177
   D87       -2.53202   0.00033  -0.00681   0.01891   0.01211  -2.51991
   D88       -0.49614  -0.00003  -0.00680   0.01937   0.01251  -0.48363
         Item               Value     Threshold  Converged?
 Maximum Force            0.001261     0.000450     NO 
 RMS     Force            0.000263     0.000300     YES
 Maximum Displacement     0.464669     0.001800     NO 
 RMS     Displacement     0.105677     0.001200     NO 
 Predicted change in Energy=-6.007630D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 17:18:31 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.720632   -0.271047   -1.035863
      2          6           0        2.880204    0.249105    0.382671
      3          6           0        4.093539    1.134420    0.621416
      4          1           0        4.084214    1.477882    1.650098
      5          1           0        4.105986    2.000043   -0.032530
      6          1           0        5.018197    0.577253    0.495666
      7          7           0        1.599083    0.875655    0.744418
      8          1           0        2.975401   -0.647905    0.992099
      9          1           0        1.600417    1.857126    0.495872
     10          1           0        1.473698    0.837141    1.745528
     11          8           0        3.767283   -0.524371   -1.766327
     12          1           0        4.593195   -0.263780   -1.353484
     13          8           0        1.613394   -0.503587   -1.493380
     14         29           0        0.091610   -0.100923   -0.211907
     15         17           0        0.132151   -2.111171    1.157686
     16          6           0       -2.422837   -0.284400   -1.328768
     17          6           0       -2.773357    0.468280   -0.069663
     18          6           0       -3.787648    1.582272   -0.287198
     19          1           0       -3.398475    2.340772   -0.960136
     20          1           0       -4.016332    2.046883    0.665637
     21          1           0       -4.704246    1.184829   -0.706101
     22          7           0       -1.512699    0.927709    0.538525
     23          1           0       -3.203390   -0.285907    0.586652
     24          1           0       -1.380013    1.915462    0.364966
     25          1           0       -1.560554    0.820589    1.541040
     26          8           0       -3.433522   -0.604718   -2.078279
     27          1           0       -3.151729   -1.133770   -2.833099
     28          8           0       -1.274919   -0.608643   -1.597238
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519296   0.000000
     3  C    2.570366   1.520843   0.000000
     4  H    3.483173   2.136797   1.084546   0.000000
     5  H    2.843191   2.177319   1.084945   1.761921   0.000000
     6  H    2.888598   2.165979   1.086849   1.736713   1.770721
     7  N    2.396289   1.471291   2.510857   2.712713   2.855252
     8  H    2.078354   1.088620   2.136427   2.486243   3.056096
     9  H    2.851353   2.058251   2.598793   2.765015   2.564666
    10  H    3.243310   2.044852   2.866281   2.689693   3.382717
    11  O    1.301241   2.450178   2.925637   3.972584   3.081143
    12  H    1.899323   2.492313   2.470799   3.509125   2.665931
    13  O    1.220399   2.385566   3.647815   4.462357   3.822992
    14  Cu   2.760363   2.872681   4.270356   4.679805   4.534474
    15  Cl   3.859786   3.704503   5.149179   5.361210   5.840382
    16  C    5.151820   5.597847   6.948340   7.370277   7.037361
    17  C    5.627083   5.675860   6.933656   7.141648   7.047910
    18  C    6.808304   6.832738   7.946022   8.107418   7.908784
    19  H    6.653631   6.752778   7.751572   7.971733   7.569246
    20  H    7.324929   7.132620   8.161161   8.179961   8.152403
    21  H    7.573449   7.719124   8.897520   9.103547   8.873469
    22  N    4.672987   4.447740   5.610660   5.732689   5.748533
    23  H    6.142216   6.110480   7.433957   7.573047   7.683485
    24  H    4.853704   4.574550   5.534941   5.630348   5.501031
    25  H    5.114749   4.624796   5.736983   5.683954   5.998076
    26  O    6.250726   6.829965   8.183495   8.646060   8.234928
    27  H    6.201530   6.974076   8.340999   8.903856   8.386799
    28  O    4.048894   4.681967   6.064737   6.604474   6.181237
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441114   0.000000
     8  H    2.433202   2.068051   0.000000
     9  H    3.649561   1.012453   2.900346   0.000000
    10  H    3.767382   1.009666   2.242349   1.618044   0.000000
    11  O    2.809800   3.600696   2.872499   3.935020   4.409917
    12  H    2.075408   3.829388   2.875164   4.107929   4.532897
    13  O    4.088668   2.628737   2.837869   3.087112   3.508218
    14  Cu   5.023131   2.034880   3.172549   2.571265   2.573263
    15  Cl   5.615989   3.353179   3.201974   4.282661   3.292089
    16  C    7.709734   4.671152   5.887235   4.909380   5.088431
    17  C    7.812796   4.466196   5.951590   4.623701   4.633406
    18  C    8.897519   5.529956   7.235270   5.451604   5.689373
    19  H    8.721796   5.479750   7.305458   5.229034   5.772313
    20  H    9.154857   5.736798   7.500186   5.622516   5.724515
    21  H    9.815258   6.475457   8.075876   6.453332   6.655701
    22  N    6.540433   3.119020   4.778215   3.249173   3.222364
    23  H    8.267274   4.943467   6.202652   5.260931   4.947665
    24  H    6.537965   3.178080   5.092522   2.983874   3.348492
    25  H    6.665732   3.258979   4.799240   3.486907   3.041180
    26  O    8.913686   5.957032   7.106573   6.166641   6.386021
    27  H    8.986432   6.277470   7.239470   6.527664   6.800212
    28  O    6.737203   3.993292   4.977090   4.327665   4.562814
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959415   0.000000
    13  O    2.171214   2.992706   0.000000
    14  Cu   4.013241   4.646933   2.029813   0.000000
    15  Cl   4.927674   5.442402   3.436067   2.432802   0.000000
    16  C    6.210204   7.016106   4.045528   2.757442   4.005934
    17  C    6.829641   7.513334   4.713287   2.924424   4.074546
    18  C    7.981401   8.647740   5.914131   4.229357   5.576203
    19  H    7.759322   8.414583   5.787362   4.324629   6.063851
    20  H    8.550465   9.140019   6.546760   4.717874   5.894187
    21  H    8.707023   9.431859   6.586587   4.989751   6.142317
    22  N    5.941304   6.502406   3.993708   2.048180   3.510511
    23  H    7.360955   8.034386   5.251222   3.395430   3.844932
    24  H    6.081929   6.586454   4.273844   2.562083   4.373651
    25  H    6.413536   6.886418   4.586403   2.579080   3.406967
    26  O    7.208006   8.066582   5.081702   4.020411   5.045284
    27  H    7.027240   7.932843   4.989827   4.296122   5.259805
    28  O    5.045740   5.883291   2.892088   2.011050   3.439047
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508223   0.000000
    18  C    2.536147   1.522198   0.000000
    19  H    2.824764   2.165627   1.086105   0.000000
    20  H    3.457131   2.139542   1.084461   1.763875   0.000000
    21  H    2.784093   2.155651   1.083324   1.762320   1.760122
    22  N    2.405066   1.473168   2.507123   2.792648   2.745338
    23  H    2.068357   1.088337   2.143610   3.054514   2.471644
    24  H    2.965739   2.055394   2.516553   2.451728   2.656661
    25  H    3.193795   2.046796   2.980363   3.456124   2.881141
    26  O    1.298404   2.371009   2.848912   3.150775   3.860017
    27  H    1.875026   3.216568   3.776623   3.954910   4.806791
    28  O    1.222671   2.395530   3.581916   3.689775   4.437090
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.435284   0.000000
    23  H    2.467153   2.081734   0.000000
    24  H    3.568127   1.011625   2.867033   0.000000
    25  H    3.881380   1.009357   2.198658   1.616940   0.000000
    26  O    2.588453   3.589645   2.693782   4.066651   4.317288
    27  H    3.508607   4.278313   3.523668   4.760715   5.048212
    28  O    3.971265   2.641666   2.931303   3.198812   3.460214
                   26         27         28
    26  O    0.000000
    27  H    0.963875   0.000000
    28  O    2.211556   2.307710   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.26D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.521218    0.832064    0.534905
      2          6           0        2.796059   -0.586508    0.065462
      3          6           0        4.003196   -1.261733    0.697802
      4          1           0        4.078879   -2.276095    0.321529
      5          1           0        3.934016   -1.298112    1.779928
      6          1           0        4.926421   -0.763086    0.414522
      7          7           0        1.537701   -1.331404    0.227824
      8          1           0        2.969144   -0.489952   -1.004963
      9          1           0        1.491439   -1.755681    1.145926
     10          1           0        1.505044   -2.090572   -0.437024
     11          8           0        3.503083    1.615400    0.874839
     12          1           0        4.356273    1.176678    0.883101
     13          8           0        1.383180    1.272351    0.554686
     14         29           0       -0.025297   -0.058361   -0.049911
     15         17           0        0.190918    0.145564   -2.464489
     16          6           0       -2.625541    0.785218    0.311463
     17          6           0       -2.878938   -0.683914    0.083035
     18          6           0       -3.936819   -1.271339    1.006564
     19          1           0       -3.629967   -1.204944    2.046303
     20          1           0       -4.089499   -2.315093    0.754926
     21          1           0       -4.877361   -0.746847    0.888749
     22          7           0       -1.580213   -1.375306    0.157292
     23          1           0       -3.228091   -0.742371   -0.946117
     24          1           0       -1.489041   -1.854483    1.043555
     25          1           0       -1.533815   -2.088168   -0.555783
     26          8           0       -3.691823    1.512481    0.452830
     27          1           0       -3.466597    2.446081    0.534802
     28          8           0       -1.498978    1.260365    0.315531
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9077736      0.2935962      0.2907249
 Leave Link  202 at Thu Jul  1 17:18:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.7856479375 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2197
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.35D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     122
 GePol: Fraction of low-weight points (<1% of avg)   =       5.55%
 GePol: Cavity surface area                          =    297.346 Ang**2
 GePol: Cavity volume                                =    306.131 Ang**3
 Leave Link  301 at Thu Jul  1 17:18:31 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.36D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.29D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 17:18:33 2021, MaxMem=  4294967296 cpu:        29.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 17:18:33 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993046    0.117657    0.003823   -0.001583 Ang=  13.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04980213231    
 Leave Link  401 at Thu Jul  1 17:18:38 2021, MaxMem=  4294967296 cpu:        67.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14480427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    486.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.08D-15 for   1787    305.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for    122.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.19D-13 for   1909   1787.
 E= -2747.56573444517    
 DIIS: error= 3.76D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56573444517     IErMin= 1 ErrMin= 3.76D-03
 ErrMax= 3.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-02 BMatP= 7.70D-02
 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.59D-03 MaxDP=2.22D-01              OVMax= 2.83D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.55D-03    CP:  1.01D+00
 E= -2747.58846031373     Delta-E=       -0.022725868560 Rises=F Damp=F
 DIIS: error= 6.96D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58846031373     IErMin= 2 ErrMin= 6.96D-04
 ErrMax= 6.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 7.70D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03
 Coeff-Com: -0.899D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.892D-01 0.109D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.47D-04 MaxDP=3.32D-02 DE=-2.27D-02 OVMax= 1.01D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.77D-04    CP:  1.01D+00  1.11D+00
 E= -2747.58935358857     Delta-E=       -0.000893274840 Rises=F Damp=F
 DIIS: error= 3.60D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58935358857     IErMin= 3 ErrMin= 3.60D-04
 ErrMax= 3.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 1.79D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
 Coeff-Com: -0.467D-01 0.414D+00 0.632D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.466D-01 0.413D+00 0.634D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.11D-04 MaxDP=2.14D-02 DE=-8.93D-04 OVMax= 3.74D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  1.01D+00  1.12D+00  8.99D-01
 E= -2747.58947503267     Delta-E=       -0.000121444104 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58947503267     IErMin= 4 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 6.38D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com:  0.651D-03-0.817D-01 0.303D+00 0.778D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.649D-03-0.815D-01 0.302D+00 0.779D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.57D-05 MaxDP=9.91D-03 DE=-1.21D-04 OVMax= 1.97D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.24D-05    CP:  1.01D+00  1.12D+00  1.00D+00  8.52D-01
 E= -2747.58951915124     Delta-E=       -0.000044118567 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58951915124     IErMin= 5 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.50D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com:  0.239D-02-0.511D-01 0.889D-01 0.299D+00 0.661D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.239D-02-0.510D-01 0.887D-01 0.298D+00 0.662D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.98D-05 MaxDP=5.19D-03 DE=-4.41D-05 OVMax= 1.34D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.16D-05    CP:  1.01D+00  1.12D+00  1.03D+00  9.41D-01  9.70D-01
 E= -2747.58952861236     Delta-E=       -0.000009461125 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58952861236     IErMin= 6 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-06 BMatP= 1.28D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
 Coeff-Com:  0.451D-03 0.840D-02-0.589D-01-0.134D+00 0.196D+00 0.987D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.450D-03 0.839D-02-0.588D-01-0.134D+00 0.196D+00 0.987D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.64D-05 MaxDP=4.78D-03 DE=-9.46D-06 OVMax= 2.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  1.01D+00  1.11D+00  1.04D+00  9.49D-01  1.46D+00
                    CP:  1.44D+00
 E= -2747.58954039477     Delta-E=       -0.000011782407 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58954039477     IErMin= 7 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 6.56D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.831D-03 0.249D-01-0.585D-01-0.174D+00-0.206D+00 0.361D+00
 Coeff-Com:  0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.830D-03 0.249D-01-0.584D-01-0.174D+00-0.206D+00 0.360D+00
 Coeff:      0.105D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.86D-05 MaxDP=5.77D-03 DE=-1.18D-05 OVMax= 2.48D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  1.01D+00  1.11D+00  1.04D+00  1.03D+00  1.83D+00
                    CP:  2.43D+00  1.62D+00
 E= -2747.58955275154     Delta-E=       -0.000012356768 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58955275154     IErMin= 8 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 4.79D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.821D-03 0.358D-02 0.309D-01 0.500D-01-0.271D+00-0.810D+00
 Coeff-Com:  0.453D+00 0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.820D-03 0.358D-02 0.309D-01 0.500D-01-0.271D+00-0.809D+00
 Coeff:      0.452D+00 0.154D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.58D-05 MaxDP=1.05D-02 DE=-1.24D-05 OVMax= 4.50D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.04D-05    CP:  1.01D+00  1.11D+00  1.05D+00  1.10D+00  2.68D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00
 E= -2747.58957118482     Delta-E=       -0.000018433281 Rises=F Damp=F
 DIIS: error= 9.08D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58957118482     IErMin= 9 ErrMin= 9.08D-05
 ErrMax= 9.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 3.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.647D-03-0.370D-01 0.118D+00 0.314D+00 0.111D+00-0.125D+01
 Coeff-Com: -0.126D+01 0.122D+01 0.179D+01
 Coeff:      0.647D-03-0.370D-01 0.118D+00 0.314D+00 0.111D+00-0.125D+01
 Coeff:     -0.126D+01 0.122D+01 0.179D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=2.10D-02 DE=-1.84D-05 OVMax= 8.95D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  1.01D+00  1.10D+00  1.06D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58959269570     Delta-E=       -0.000021510880 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58959269570     IErMin=10 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 2.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.630D-03-0.178D-01 0.374D-01 0.113D+00 0.163D+00-0.200D+00
 Coeff-Com: -0.741D+00-0.980D-01 0.768D+00 0.975D+00
 Coeff:      0.630D-03-0.178D-01 0.374D-01 0.113D+00 0.163D+00-0.200D+00
 Coeff:     -0.741D+00-0.980D-01 0.768D+00 0.975D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.23D-05 MaxDP=9.28D-03 DE=-2.15D-05 OVMax= 3.97D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  1.01D+00  1.09D+00  1.07D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
 E= -2747.58959565905     Delta-E=       -0.000002963348 Rises=F Damp=F
 DIIS: error= 5.80D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58959565905     IErMin=11 ErrMin= 5.80D-06
 ErrMax= 5.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 5.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-05 0.231D-02-0.990D-02-0.258D-01 0.103D-01 0.132D+00
 Coeff-Com:  0.781D-01-0.195D+00-0.125D+00 0.137D+00 0.996D+00
 Coeff:      0.364D-05 0.231D-02-0.990D-02-0.258D-01 0.103D-01 0.132D+00
 Coeff:      0.781D-01-0.195D+00-0.125D+00 0.137D+00 0.996D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.63D-03 DE=-2.96D-06 OVMax= 6.54D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.35D-06    CP:  1.01D+00  1.09D+00  1.07D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.20D+00
 E= -2747.58959576409     Delta-E=       -0.000000105039 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58959576409     IErMin=12 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 4.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-04 0.187D-02-0.455D-02-0.142D-01-0.785D-02 0.240D-01
 Coeff-Com:  0.984D-01-0.553D-01-0.643D-01-0.797D-01 0.241D+00 0.861D+00
 Coeff:     -0.507D-04 0.187D-02-0.455D-02-0.142D-01-0.785D-02 0.240D-01
 Coeff:      0.984D-01-0.553D-01-0.643D-01-0.797D-01 0.241D+00 0.861D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.74D-06 MaxDP=8.31D-04 DE=-1.05D-07 OVMax= 1.54D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.25D+00  1.38D+00
 E= -2747.58959577309     Delta-E=       -0.000000009003 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58959577309     IErMin=13 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.880D-04 0.512D-03 0.461D-03-0.163D-02-0.206D-01
 Coeff-Com:  0.213D-01 0.356D-02 0.122D-01-0.479D-01-0.639D-01 0.371D+00
 Coeff-Com:  0.725D+00
 Coeff:     -0.130D-04 0.880D-04 0.512D-03 0.461D-03-0.163D-02-0.206D-01
 Coeff:      0.213D-01 0.356D-02 0.122D-01-0.479D-01-0.639D-01 0.371D+00
 Coeff:      0.725D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=2.33D-04 DE=-9.00D-09 OVMax= 3.70D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.95D-07    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.25D+00  1.49D+00  1.18D+00
 E= -2747.58959577528     Delta-E=       -0.000000002194 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58959577528     IErMin=14 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.513D-05-0.297D-03 0.899D-03 0.252D-02 0.113D-02-0.104D-01
 Coeff-Com: -0.926D-02 0.836D-02 0.151D-01-0.940D-03-0.541D-01-0.270D-01
 Coeff-Com:  0.233D+00 0.841D+00
 Coeff:      0.513D-05-0.297D-03 0.899D-03 0.252D-02 0.113D-02-0.104D-01
 Coeff:     -0.926D-02 0.836D-02 0.151D-01-0.940D-03-0.541D-01-0.270D-01
 Coeff:      0.233D+00 0.841D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.24D-07 MaxDP=1.07D-04 DE=-2.19D-09 OVMax= 1.73D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.25D+00  1.53D+00  1.26D+00  1.55D+00
 E= -2747.58959577678     Delta-E=       -0.000000001492 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58959577678     IErMin=15 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-05-0.515D-04-0.104D-03 0.593D-04 0.561D-03 0.639D-02
 Coeff-Com: -0.816D-02-0.599D-04-0.285D-02 0.163D-01 0.109D-01-0.160D+00
 Coeff-Com: -0.249D+00 0.194D+00 0.119D+01
 Coeff:      0.474D-05-0.515D-04-0.104D-03 0.593D-04 0.561D-03 0.639D-02
 Coeff:     -0.816D-02-0.599D-04-0.285D-02 0.163D-01 0.109D-01-0.160D+00
 Coeff:     -0.249D+00 0.194D+00 0.119D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.05D-07 MaxDP=9.81D-05 DE=-1.49D-09 OVMax= 2.53D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.38D-07    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.25D+00  1.59D+00  1.36D+00  2.00D+00  1.57D+00
 E= -2747.58959577836     Delta-E=       -0.000000001585 Rises=F Damp=F
 DIIS: error= 8.49D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58959577836     IErMin=16 ErrMin= 8.49D-07
 ErrMax= 8.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 6.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-05 0.335D-03-0.972D-03-0.273D-02-0.142D-02 0.109D-01
 Coeff-Com:  0.104D-01-0.826D-02-0.160D-01-0.250D-03 0.511D-01 0.124D-01
 Coeff-Com: -0.243D+00-0.738D+00 0.160D+00 0.176D+01
 Coeff:     -0.669D-05 0.335D-03-0.972D-03-0.273D-02-0.142D-02 0.109D-01
 Coeff:      0.104D-01-0.826D-02-0.160D-01-0.250D-03 0.511D-01 0.124D-01
 Coeff:     -0.243D+00-0.738D+00 0.160D+00 0.176D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.52D-07 MaxDP=1.01D-04 DE=-1.59D-09 OVMax= 4.46D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.24D+00  1.64D+00  1.54D+00  2.32D+00  2.05D+00
                    CP:  2.67D+00
 E= -2747.58959578052     Delta-E=       -0.000000002161 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58959578052     IErMin=17 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 4.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.383D-05 0.109D-03-0.220D-03-0.690D-03-0.764D-03-0.378D-03
 Coeff-Com:  0.569D-02-0.131D-02-0.273D-02-0.889D-02 0.119D-01 0.130D+00
 Coeff-Com:  0.124D+00-0.359D+00-0.862D+00 0.431D+00 0.153D+01
 Coeff:     -0.383D-05 0.109D-03-0.220D-03-0.690D-03-0.764D-03-0.378D-03
 Coeff:      0.569D-02-0.131D-02-0.273D-02-0.889D-02 0.119D-01 0.130D+00
 Coeff:      0.124D+00-0.359D+00-0.862D+00 0.431D+00 0.153D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.47D-07 MaxDP=8.41D-05 DE=-2.16D-09 OVMax= 4.70D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.23D+00  1.62D+00  1.60D+00  2.55D+00  2.56D+00
                    CP:  3.00D+00  2.25D+00
 E= -2747.58959578184     Delta-E=       -0.000000001313 Rises=F Damp=F
 DIIS: error= 2.41D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58959578184     IErMin=18 ErrMin= 2.41D-07
 ErrMax= 2.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-05-0.924D-04 0.278D-03 0.852D-03-0.157D-04-0.279D-02
 Coeff-Com: -0.421D-02 0.482D-02 0.352D-02-0.156D-02-0.175D-01 0.248D-01
 Coeff-Com:  0.119D+00 0.234D+00-0.210D+00-0.667D+00 0.261D+00 0.125D+01
 Coeff:      0.134D-05-0.924D-04 0.278D-03 0.852D-03-0.157D-04-0.279D-02
 Coeff:     -0.421D-02 0.482D-02 0.352D-02-0.156D-02-0.175D-01 0.248D-01
 Coeff:      0.119D+00 0.234D+00-0.210D+00-0.667D+00 0.261D+00 0.125D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.82D-07 MaxDP=5.83D-05 DE=-1.31D-09 OVMax= 2.49D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.74D-08    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.23D+00  1.60D+00  1.60D+00  2.48D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  1.73D+00
 E= -2747.58959578214     Delta-E=       -0.000000000301 Rises=F Damp=F
 DIIS: error= 8.28D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58959578214     IErMin=19 ErrMin= 8.28D-08
 ErrMax= 8.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 7.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05-0.427D-04 0.115D-03 0.335D-03 0.951D-04-0.476D-03
 Coeff-Com: -0.237D-02 0.181D-02 0.124D-02 0.178D-02-0.822D-02-0.297D-01
 Coeff-Com: -0.170D-01 0.123D+00 0.193D+00-0.208D+00-0.341D+00 0.168D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.101D-05-0.427D-04 0.115D-03 0.335D-03 0.951D-04-0.476D-03
 Coeff:     -0.237D-02 0.181D-02 0.124D-02 0.178D-02-0.822D-02-0.297D-01
 Coeff:     -0.170D-01 0.123D+00 0.193D+00-0.208D+00-0.341D+00 0.168D+00
 Coeff:      0.112D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.92D-05 DE=-3.01D-10 OVMax= 8.29D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.74D-08    CP:  1.01D+00  1.09D+00  1.07D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.22D+00  1.60D+00  1.62D+00  2.41D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  1.96D+00  1.78D+00
 E= -2747.58959578207     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58959578214     IErMin=20 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-06 0.104D-04-0.289D-04-0.991D-04 0.295D-04 0.242D-03
 Coeff-Com:  0.616D-03-0.741D-03-0.245D-03 0.186D-03 0.201D-02-0.466D-02
 Coeff-Com: -0.166D-01-0.296D-01 0.309D-01 0.871D-01-0.357D-01-0.168D+00
 Coeff-Com:  0.508D-02 0.113D+01
 Coeff:     -0.144D-06 0.104D-04-0.289D-04-0.991D-04 0.295D-04 0.242D-03
 Coeff:      0.616D-03-0.741D-03-0.245D-03 0.186D-03 0.201D-02-0.466D-02
 Coeff:     -0.166D-01-0.296D-01 0.309D-01 0.871D-01-0.357D-01-0.168D+00
 Coeff:      0.508D-02 0.113D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.87D-08 MaxDP=6.63D-06 DE= 7.00D-11 OVMax= 1.77D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58959578198     Delta-E=        0.000000000087 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58959578214     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-13 BMatP= 2.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.837D-05-0.276D-04-0.810D-04 0.309D-04 0.631D-04 0.689D-03
 Coeff-Com: -0.724D-03-0.155D-03-0.391D-03 0.256D-02 0.742D-02 0.404D-02
 Coeff-Com: -0.355D-01-0.505D-01 0.648D-01 0.884D-01-0.648D-01-0.318D+00
 Coeff-Com:  0.166D+00 0.114D+01
 Coeff:      0.837D-05-0.276D-04-0.810D-04 0.309D-04 0.631D-04 0.689D-03
 Coeff:     -0.724D-03-0.155D-03-0.391D-03 0.256D-02 0.742D-02 0.404D-02
 Coeff:     -0.355D-01-0.505D-01 0.648D-01 0.884D-01-0.648D-01-0.318D+00
 Coeff:      0.166D+00 0.114D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.78D-08 MaxDP=4.60D-06 DE= 8.73D-11 OVMax= 9.77D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.26D-08    CP:  1.00D+00
 E= -2747.58959578203     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.67D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58959578214     IErMin=20 ErrMin= 1.67D-08
 ErrMax= 1.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 7.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-06 0.299D-05-0.644D-06-0.489D-04 0.269D-04-0.424D-05
 Coeff-Com:  0.305D-04-0.164D-03 0.181D-03 0.373D-02 0.671D-02-0.121D-02
 Coeff-Com: -0.256D-01-0.785D-02 0.380D-01 0.336D-01-0.998D-01-0.293D+00
 Coeff-Com:  0.365D+00 0.980D+00
 Coeff:     -0.679D-06 0.299D-05-0.644D-06-0.489D-04 0.269D-04-0.424D-05
 Coeff:      0.305D-04-0.164D-03 0.181D-03 0.373D-02 0.671D-02-0.121D-02
 Coeff:     -0.256D-01-0.785D-02 0.380D-01 0.336D-01-0.998D-01-0.293D+00
 Coeff:      0.365D+00 0.980D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.93D-06 DE=-5.46D-11 OVMax= 5.58D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.26D-09    CP:  1.00D+00  1.35D+00
 E= -2747.58959578207     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58959578214     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 3.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-05-0.242D-04 0.544D-04-0.121D-03 0.181D-03-0.744D-04
 Coeff-Com:  0.776D-04-0.613D-03-0.213D-02-0.166D-02 0.980D-02 0.157D-01
 Coeff-Com: -0.172D-01-0.277D-01 0.170D-01 0.953D-01-0.551D-01-0.336D+00
 Coeff-Com:  0.397D-01 0.126D+01
 Coeff:      0.238D-05-0.242D-04 0.544D-04-0.121D-03 0.181D-03-0.744D-04
 Coeff:      0.776D-04-0.613D-03-0.213D-02-0.166D-02 0.980D-02 0.157D-01
 Coeff:     -0.172D-01-0.277D-01 0.170D-01 0.953D-01-0.551D-01-0.336D+00
 Coeff:      0.397D-01 0.126D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.93D-06 DE=-3.18D-11 OVMax= 4.79D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.81D-09    CP:  1.00D+00  1.25D+00  1.32D+00
 E= -2747.58959578211     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58959578214     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-14 BMatP= 1.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04 0.104D-04-0.739D-05-0.405D-04 0.201D-04 0.890D-04
 Coeff-Com: -0.202D-04-0.138D-02-0.222D-02 0.869D-03 0.818D-02 0.159D-02
 Coeff-Com: -0.119D-01-0.908D-02 0.311D-01 0.980D-01-0.116D+00-0.347D+00
 Coeff-Com: -0.339D-01 0.138D+01
 Coeff:      0.113D-04 0.104D-04-0.739D-05-0.405D-04 0.201D-04 0.890D-04
 Coeff:     -0.202D-04-0.138D-02-0.222D-02 0.869D-03 0.818D-02 0.159D-02
 Coeff:     -0.119D-01-0.908D-02 0.311D-01 0.980D-01-0.116D+00-0.347D+00
 Coeff:     -0.339D-01 0.138D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.77D-09 MaxDP=6.94D-07 DE=-4.00D-11 OVMax= 4.34D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.58959578     A.U. after   24 cycles
            NFock= 24  Conv=0.68D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739173628649D+03 PE=-9.638792634448D+03 EE= 2.586243762079D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 17:22:08 2021, MaxMem=  4294967296 cpu:      3341.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15974694D+03


 **** Warning!!: The largest beta MO coefficient is  0.15922815D+03

 Leave Link  801 at Thu Jul  1 17:22:09 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 17:22:10 2021, MaxMem=  4294967296 cpu:        23.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 17:22:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     277
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 17:26:28 2021, MaxMem=  4294967296 cpu:      4077.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.92D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 6.92D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.73D-01 5.99D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-03 5.44D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-05 8.33D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-07 4.53D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-09 3.51D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.32D-11 3.07D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-13 2.08D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.36D-15 2.48D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.44D-16 2.23D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 5.64D-16 1.97D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.38D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 17:43:52 2021, MaxMem=  4294967296 cpu:     16689.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     277
 Leave Link  701 at Thu Jul  1 17:44:03 2021, MaxMem=  4294967296 cpu:       156.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 17:44:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 17:47:30 2021, MaxMem=  4294967296 cpu:      3287.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.93676958D-01-3.50373188D+00 4.08092860D+00
 Polarizability= 1.83764683D+02-7.88442679D-01 1.48329083D+02
                 1.35270901D-01 7.03933819D-01 1.36874316D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000488981    0.000105568    0.000515607
      2        6          -0.000067460    0.000438696    0.000071555
      3        6           0.000717152   -0.000378727    0.000244322
      4        1          -0.000457712    0.000041550   -0.000232643
      5        1          -0.000523911    0.000543233   -0.000645352
      6        1           0.000053151    0.000448214   -0.000418348
      7        7           0.000565552    0.000334953    0.000736363
      8        1          -0.000934174   -0.000604317   -0.000488740
      9        1           0.001102215   -0.000305157   -0.000375469
     10        1           0.000540710   -0.000231919    0.000316631
     11        8          -0.000424624    0.000240079   -0.000110963
     12        1           0.000640378   -0.000637828    0.000187089
     13        8           0.001165334    0.000150476    0.000495257
     14       29          -0.000693028    0.000203330   -0.000365034
     15       17          -0.000253826   -0.000154974   -0.000283480
     16        6           0.000147821   -0.000430816    0.000263150
     17        6           0.000009274    0.000009676    0.000054289
     18        6           0.000192593   -0.000109470   -0.000042192
     19        1           0.000280294   -0.000107684   -0.000265419
     20        1          -0.000062520   -0.000239695    0.000089344
     21        1          -0.000017246   -0.000062513    0.000030666
     22        7          -0.000419503    0.000047768    0.000695649
     23        1          -0.000043105    0.000254787    0.000058112
     24        1          -0.001017390   -0.000213312   -0.000149148
     25        1           0.000018261    0.000489546    0.000343706
     26        8          -0.000040639    0.000110166   -0.000015957
     27        1           0.000236415    0.000298144   -0.000072712
     28        8          -0.000225029   -0.000239772   -0.000636281
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001165334 RMS     0.000414042
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 17:47:30 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001472014 RMS     0.000392139
 Search for a local minimum.
 Step number  16 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39214D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.03422829 RMS(Int)=  0.00045553
 Iteration  2 RMS(Cart)=  0.00060872 RMS(Int)=  0.00009239
 Iteration  3 RMS(Cart)=  0.00000035 RMS(Int)=  0.00009239
 ITry= 1 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87105  -0.00110   0.00000  -0.03745  -0.03743   2.83363
    R2        2.45899   0.00020   0.00000   0.00688   0.00688   2.46587
    R3        2.30622  -0.00098   0.00000  -0.03325  -0.03328   2.27294
    R4        2.87398   0.00004   0.00000   0.00136   0.00136   2.87533
    R5        2.78034  -0.00072   0.00000  -0.02457  -0.02450   2.75584
    R6        2.05719   0.00015   0.00000   0.00506   0.00506   2.06225
    R7        2.04949  -0.00019   0.00000  -0.00654  -0.00654   2.04295
    R8        2.05025   0.00081   0.00000   0.02736   0.02736   2.07761
    R9        2.05385  -0.00014   0.00000  -0.00466  -0.00466   2.04919
   R10        1.91326  -0.00021   0.00000  -0.00700  -0.00700   1.90626
   R11        1.90799   0.00026   0.00000   0.00887   0.00887   1.91686
   R12        3.84537   0.00144   0.00000   0.04907   0.04906   3.89443
   R13        1.81303   0.00047   0.00000   0.01583   0.01583   1.82886
   R14        3.83579   0.00030   0.00000   0.01014   0.01009   3.84588
   R15        4.59733  -0.00004   0.00000  -0.00125  -0.00125   4.59608
   R16        3.87050   0.00147   0.00000   0.05000   0.04997   3.92047
   R17        3.80033   0.00030   0.00000   0.01016   0.01014   3.81048
   R18        2.85013  -0.00026   0.00000  -0.00871  -0.00868   2.84145
   R19        2.45363  -0.00020   0.00000  -0.00679  -0.00679   2.44684
   R20        2.31051  -0.00060   0.00000  -0.02027  -0.02026   2.29026
   R21        2.87654  -0.00061   0.00000  -0.02055  -0.02055   2.85599
   R22        2.78388  -0.00011   0.00000  -0.00367  -0.00365   2.78023
   R23        2.05666  -0.00013   0.00000  -0.00444  -0.00444   2.05222
   R24        2.05244   0.00020   0.00000   0.00671   0.00671   2.05915
   R25        2.04933  -0.00002   0.00000  -0.00062  -0.00062   2.04872
   R26        2.04719   0.00003   0.00000   0.00093   0.00093   2.04811
   R27        1.91169  -0.00032   0.00000  -0.01074  -0.01074   1.90096
   R28        1.90741   0.00028   0.00000   0.00967   0.00967   1.91708
   R29        1.82146  -0.00003   0.00000  -0.00101  -0.00101   1.82045
    A1        2.10169   0.00027   0.00000   0.00925   0.00921   2.11090
    A2        2.10663  -0.00012   0.00000  -0.00401  -0.00395   2.10267
    A3        2.07398  -0.00016   0.00000  -0.00533  -0.00536   2.06862
    A4        2.01491  -0.00050   0.00000  -0.01709  -0.01701   1.99790
    A5        1.85866   0.00077   0.00000   0.02615   0.02607   1.88473
    A6        1.82324  -0.00046   0.00000  -0.01562  -0.01548   1.80776
    A7        1.99127  -0.00070   0.00000  -0.02368  -0.02363   1.96764
    A8        1.89865   0.00120   0.00000   0.04070   0.04074   1.93940
    A9        1.86440  -0.00030   0.00000  -0.01024  -0.01001   1.85438
   A10        1.90327  -0.00038   0.00000  -0.01297  -0.01316   1.89012
   A11        1.95949  -0.00093   0.00000  -0.03163  -0.03171   1.92777
   A12        1.94138   0.00076   0.00000   0.02568   0.02580   1.96718
   A13        1.89561   0.00035   0.00000   0.01204   0.01164   1.90725
   A14        1.85397   0.00024   0.00000   0.00818   0.00820   1.86218
   A15        1.90659   0.00002   0.00000   0.00068   0.00088   1.90747
   A16        1.92977  -0.00047   0.00000  -0.01607  -0.01593   1.91384
   A17        1.91312  -0.00002   0.00000  -0.00076  -0.00071   1.91241
   A18        1.90195  -0.00050   0.00000  -0.01697  -0.01687   1.88509
   A19        1.85516   0.00004   0.00000   0.00134   0.00107   1.85623
   A20        1.92926   0.00044   0.00000   0.01503   0.01469   1.94396
   A21        1.93444   0.00053   0.00000   0.01793   0.01782   1.95226
   A22        1.98012   0.00068   0.00000   0.02315   0.02315   2.00327
   A23        1.98856   0.00041   0.00000   0.01388   0.01388   2.00244
   A24        1.40656  -0.00045   0.00000  -0.01523  -0.01534   1.39122
   A25        1.69072   0.00037   0.00000   0.01265   0.01262   1.70334
   A26        1.73864   0.00044   0.00000   0.01506   0.01520   1.75384
   A27        2.81862  -0.00026   0.00000  -0.00875  -0.00875   2.80987
   A28        1.75077  -0.00014   0.00000  -0.00461  -0.00445   1.74632
   A29        2.73426   0.00035   0.00000   0.01203   0.01196   2.74622
   A30        1.59526   0.00028   0.00000   0.00959   0.00963   1.60489
   A31        1.79443  -0.00024   0.00000  -0.00804  -0.00813   1.78630
   A32        1.76248  -0.00015   0.00000  -0.00518  -0.00520   1.75728
   A33        1.41713  -0.00026   0.00000  -0.00888  -0.00885   1.40827
   A34        2.00879   0.00014   0.00000   0.00482   0.00481   2.01360
   A35        2.13394   0.00017   0.00000   0.00587   0.00588   2.13983
   A36        2.13962  -0.00031   0.00000  -0.01047  -0.01048   2.12914
   A37        1.98316  -0.00034   0.00000  -0.01171  -0.01169   1.97147
   A38        1.87697   0.00022   0.00000   0.00739   0.00737   1.88434
   A39        1.82290   0.00011   0.00000   0.00386   0.00381   1.82671
   A40        1.98338  -0.00009   0.00000  -0.00293  -0.00295   1.98043
   A41        1.90713   0.00005   0.00000   0.00177   0.00179   1.90892
   A42        1.88103   0.00008   0.00000   0.00284   0.00283   1.88386
   A43        1.94000  -0.00040   0.00000  -0.01357  -0.01359   1.92641
   A44        1.90549  -0.00011   0.00000  -0.00369  -0.00370   1.90180
   A45        1.92896   0.00000   0.00000  -0.00003  -0.00004   1.92892
   A46        1.89731   0.00034   0.00000   0.01158   0.01156   1.90888
   A47        1.89632   0.00016   0.00000   0.00540   0.00538   1.90170
   A48        1.89495   0.00002   0.00000   0.00084   0.00084   1.89580
   A49        1.94165  -0.00035   0.00000  -0.01183  -0.01182   1.92982
   A50        1.90157   0.00050   0.00000   0.01693   0.01677   1.91833
   A51        1.92596   0.00028   0.00000   0.00954   0.00954   1.93550
   A52        1.92401  -0.00046   0.00000  -0.01550  -0.01538   1.90863
   A53        1.91386   0.00020   0.00000   0.00688   0.00692   1.92078
   A54        1.85484  -0.00017   0.00000  -0.00570  -0.00581   1.84903
   A55        1.93895  -0.00040   0.00000  -0.01358  -0.01358   1.92537
   A56        2.00397   0.00021   0.00000   0.00701   0.00697   2.01094
    D1        0.56472   0.00085   0.00000   0.02885   0.02896   0.59368
    D2        2.79451   0.00019   0.00000   0.00631   0.00629   2.80081
    D3       -1.51934  -0.00004   0.00000  -0.00128  -0.00132  -1.52066
    D4       -2.62271   0.00077   0.00000   0.02620   0.02631  -2.59640
    D5       -0.39291   0.00011   0.00000   0.00366   0.00364  -0.38927
    D6        1.57642  -0.00012   0.00000  -0.00393  -0.00397   1.57245
    D7       -0.10603   0.00055   0.00000   0.01873   0.01873  -0.08731
    D8        3.08054   0.00063   0.00000   0.02130   0.02130   3.10185
    D9        0.01771  -0.00028   0.00000  -0.00967  -0.00964   0.00808
   D10        3.11419  -0.00035   0.00000  -0.01191  -0.01185   3.10234
   D11        3.10197  -0.00021   0.00000  -0.00728  -0.00695   3.09503
   D12        1.00036   0.00020   0.00000   0.00665   0.00670   1.00706
   D13       -1.14221   0.00029   0.00000   0.00979   0.01005  -1.13216
   D14        0.94021  -0.00025   0.00000  -0.00857  -0.00869   0.93152
   D15       -1.16140   0.00016   0.00000   0.00536   0.00496  -1.15645
   D16        2.97921   0.00025   0.00000   0.00850   0.00831   2.98752
   D17       -1.13916  -0.00027   0.00000  -0.00901  -0.00887  -1.14803
   D18        3.04241   0.00014   0.00000   0.00491   0.00478   3.04719
   D19        0.89984   0.00024   0.00000   0.00805   0.00813   0.90796
   D20       -1.57423  -0.00010   0.00000  -0.00338  -0.00342  -1.57764
   D21        2.66936   0.00014   0.00000   0.00492   0.00497   2.67432
   D22        0.54960  -0.00018   0.00000  -0.00600  -0.00590   0.54370
   D23        0.66946  -0.00065   0.00000  -0.02221  -0.02240   0.64706
   D24       -1.37014  -0.00041   0.00000  -0.01391  -0.01401  -1.38416
   D25        2.79328  -0.00073   0.00000  -0.02483  -0.02488   2.76840
   D26        2.76813   0.00021   0.00000   0.00727   0.00722   2.77535
   D27        0.72852   0.00046   0.00000   0.01556   0.01561   0.74413
   D28       -1.39124   0.00014   0.00000   0.00465   0.00474  -1.38649
   D29       -0.45174   0.00032   0.00000   0.01099   0.01090  -0.44084
   D30        1.28257   0.00009   0.00000   0.00298   0.00286   1.28543
   D31        3.10293   0.00000   0.00000  -0.00016  -0.00014   3.10279
   D32       -1.59236   0.00044   0.00000   0.01494   0.01488  -1.57748
   D33        1.67239  -0.00031   0.00000  -0.01051  -0.01064   1.66175
   D34       -2.87648  -0.00054   0.00000  -0.01851  -0.01869  -2.89517
   D35       -1.05612  -0.00064   0.00000  -0.02165  -0.02168  -1.07781
   D36        0.53177  -0.00019   0.00000  -0.00656  -0.00666   0.52511
   D37       -2.55847   0.00034   0.00000   0.01169   0.01172  -2.54675
   D38       -0.82416   0.00011   0.00000   0.00368   0.00368  -0.82048
   D39        0.99620   0.00002   0.00000   0.00054   0.00068   0.99689
   D40        2.58410   0.00046   0.00000   0.01564   0.01570   2.59980
   D41        0.25109   0.00006   0.00000   0.00195   0.00191   0.25300
   D42       -1.41295  -0.00027   0.00000  -0.00918  -0.00925  -1.42220
   D43        1.86523   0.00012   0.00000   0.00399   0.00393   1.86916
   D44        3.09996  -0.00016   0.00000  -0.00545  -0.00548   3.09448
   D45        3.07861  -0.00033   0.00000  -0.01128  -0.01124   3.06737
   D46        0.95399   0.00013   0.00000   0.00439   0.00452   0.95851
   D47       -1.07618  -0.00012   0.00000  -0.00401  -0.00398  -1.08016
   D48        1.53370  -0.00026   0.00000  -0.00898  -0.00903   1.52467
   D49       -0.59092   0.00020   0.00000   0.00670   0.00673  -0.58419
   D50       -2.62109  -0.00005   0.00000  -0.00171  -0.00177  -2.62286
   D51       -1.47006   0.00012   0.00000   0.00417   0.00411  -1.46595
   D52        2.68850   0.00058   0.00000   0.01985   0.01987   2.70837
   D53        0.65833   0.00034   0.00000   0.01144   0.01137   0.66970
   D54        0.26394  -0.00006   0.00000  -0.00204  -0.00201   0.26193
   D55       -1.86068   0.00040   0.00000   0.01364   0.01375  -1.84694
   D56        2.39233   0.00015   0.00000   0.00524   0.00525   2.39758
   D57       -1.80555  -0.00052   0.00000  -0.01752  -0.01758  -1.82313
   D58       -2.91832  -0.00027   0.00000  -0.00920  -0.00911  -2.92743
   D59        1.60581  -0.00018   0.00000  -0.00612  -0.00616   1.59965
   D60       -0.16486   0.00009   0.00000   0.00298   0.00298  -0.16188
   D61       -0.77869   0.00020   0.00000   0.00695   0.00696  -0.77173
   D62       -2.98961   0.00040   0.00000   0.01344   0.01348  -2.97612
   D63        1.29809   0.00016   0.00000   0.00529   0.00530   1.30338
   D64        2.40590   0.00004   0.00000   0.00138   0.00138   2.40728
   D65        0.19498   0.00023   0.00000   0.00787   0.00790   0.20289
   D66       -1.80051  -0.00001   0.00000  -0.00028  -0.00028  -1.80079
   D67       -3.07385  -0.00037   0.00000  -0.01264  -0.01261  -3.08645
   D68        0.02460  -0.00019   0.00000  -0.00659  -0.00662   0.01797
   D69        0.02519  -0.00015   0.00000  -0.00505  -0.00507   0.02012
   D70       -3.07018  -0.00034   0.00000  -0.01145  -0.01143  -3.08161
   D71       -1.08806   0.00006   0.00000   0.00195   0.00192  -1.08614
   D72        3.10223  -0.00005   0.00000  -0.00157  -0.00160   3.10063
   D73        1.01906  -0.00001   0.00000  -0.00028  -0.00031   1.01875
   D74        1.06581   0.00000   0.00000   0.00010   0.00013   1.06593
   D75       -1.02709  -0.00010   0.00000  -0.00342  -0.00340  -1.03048
   D76       -3.11026  -0.00006   0.00000  -0.00213  -0.00210  -3.11236
   D77       -3.11597   0.00009   0.00000   0.00305   0.00305  -3.11292
   D78        1.07432  -0.00001   0.00000  -0.00047  -0.00047   1.07385
   D79       -1.00886   0.00002   0.00000   0.00081   0.00082  -1.00803
   D80       -0.30457  -0.00005   0.00000  -0.00164  -0.00165  -0.30621
   D81        1.80694   0.00004   0.00000   0.00141   0.00147   1.80841
   D82       -2.43997  -0.00031   0.00000  -0.01051  -0.01050  -2.45046
   D83       -2.51535   0.00029   0.00000   0.01002   0.01001  -2.50535
   D84       -0.40385   0.00038   0.00000   0.01307   0.01313  -0.39072
   D85        1.63243   0.00003   0.00000   0.00115   0.00116   1.63359
   D86        1.65177   0.00023   0.00000   0.00765   0.00764   1.65941
   D87       -2.51991   0.00032   0.00000   0.01070   0.01076  -2.50915
   D88       -0.48363  -0.00004   0.00000  -0.00122  -0.00121  -0.48484
         Item               Value     Threshold  Converged?
 Maximum Force            0.001472     0.000450     NO 
 RMS     Force            0.000392     0.000300     NO 
 Maximum Displacement     0.120847     0.001800     NO 
 RMS     Displacement     0.034273     0.001200     NO 
 Predicted change in Energy=-1.726981D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 17:47:31 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.724468   -0.280989   -1.012937
      2          6           0        2.882228    0.240992    0.383888
      3          6           0        4.090780    1.142821    0.587006
      4          1           0        4.081662    1.497636    1.608166
      5          1           0        4.047558    2.002883   -0.096480
      6          1           0        5.030904    0.620859    0.446968
      7          7           0        1.630000    0.881264    0.769494
      8          1           0        2.961091   -0.664233    0.988271
      9          1           0        1.657740    1.858368    0.520347
     10          1           0        1.527024    0.846475    1.778013
     11          8           0        3.766802   -0.556742   -1.747936
     12          1           0        4.617487   -0.326314   -1.348107
     13          8           0        1.630579   -0.501376   -1.461866
     14         29           0        0.091952   -0.096104   -0.192917
     15         17           0        0.106490   -2.121926    1.152872
     16          6           0       -2.418539   -0.266283   -1.326814
     17          6           0       -2.786066    0.464418   -0.065106
     18          6           0       -3.794270    1.566661   -0.294630
     19          1           0       -3.382345    2.325112   -0.959780
     20          1           0       -4.043039    2.020572    0.657960
     21          1           0       -4.700499    1.167002   -0.734713
     22          7           0       -1.542476    0.930332    0.568094
     23          1           0       -3.223082   -0.295854    0.575497
     24          1           0       -1.434147    1.916889    0.404105
     25          1           0       -1.602249    0.820124    1.574793
     26          8           0       -3.411242   -0.573232   -2.099382
     27          1           0       -3.100720   -1.079746   -2.857703
     28          8           0       -1.278810   -0.584412   -1.588806
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.499491   0.000000
     3  C    2.540445   1.521562   0.000000
     4  H    3.446108   2.125242   1.081085   0.000000
     5  H    2.794017   2.166335   1.099422   1.778273   0.000000
     6  H    2.874770   2.182908   1.084384   1.737291   1.781093
     7  N    2.392855   1.458326   2.481361   2.663443   2.802236
     8  H    2.051268   1.091298   2.168560   2.512693   3.077434
     9  H    2.840020   2.033198   2.536953   2.681207   2.472365
    10  H    3.239514   2.036362   2.842387   2.641786   3.347252
    11  O    1.304884   2.442033   2.906102   3.947534   3.059053
    12  H    1.922995   2.516498   2.486049   3.514748   2.704911
    13  O    1.202789   2.350434   3.599145   4.407828   3.738633
    14  Cu   2.763469   2.869143   4.258385   4.658508   4.479048
    15  Cl   3.864401   3.725512   5.182021   5.395417   5.840116
    16  C    5.152597   5.593027   6.929611   7.346980   6.962273
    17  C    5.640922   5.690437   6.940929   7.143743   7.004733
    18  C    6.813496   6.840571   7.945498   8.102820   7.856451
    19  H    6.639861   6.737498   7.722562   7.936653   7.486827
    20  H    7.340861   7.155512   8.181351   8.196775   8.125716
    21  H    7.569956   7.720526   8.890113   9.095315   8.811047
    22  N    4.708904   4.481867   5.637294   5.747566   5.730664
    23  H    6.156029   6.131862   7.454025   7.592252   7.654930
    24  H    4.912510   4.630349   5.581886   5.661243   5.505186
    25  H    5.160356   4.675915   5.787092   5.724244   6.009359
    26  O    6.238005   6.814496   8.151187   8.612665   8.141356
    27  H    6.162304   6.931661   8.277892   8.841577   8.259833
    28  O    4.055851   4.678359   6.045658   6.579529   6.106662
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.426074   0.000000
     8  H    2.495716   2.051397   0.000000
     9  H    3.593751   1.008749   2.877706   0.000000
    10  H    3.754965   1.014359   2.227662   1.619486   0.000000
    11  O    2.793260   3.601561   2.854392   3.927595   4.406579
    12  H    2.071315   3.855847   2.883834   4.126021   4.549617
    13  O    4.057742   2.625007   2.792840   3.081930   3.510589
    14  Cu   5.031575   2.060844   3.154352   2.603920   2.613895
    15  Cl   5.680760   3.389280   3.209472   4.318473   3.349646
    16  C    7.708925   4.701280   5.870127   4.954008   5.142532
    17  C    7.835287   4.513531   5.950905   4.693961   4.705932
    18  C    8.906639   5.569994   7.228944   5.520299   5.755926
    19  H    8.698631   5.495333   7.278067   5.273622   5.812381
    20  H    9.183690   5.787386   7.508337   5.704747   5.801605
    21  H    9.818088   6.513026   8.063626   6.517697   6.722988
    22  N    6.581776   3.179242   4.795968   3.332404   3.300419
    23  H    8.305731   4.997564   6.208871   5.335367   5.031348
    24  H    6.593816   3.255000   5.130454   3.094625   3.435395
    25  H    6.731301   3.331618   4.834397   3.580131   3.135975
    26  O    8.898291   5.979977   7.081561   6.202438   6.437097
    27  H    8.940706   6.275494   7.190947   6.533504   6.827605
    28  O    6.738661   4.021313   4.962304   4.363373   4.610380
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.967793   0.000000
    13  O    2.156004   2.994195   0.000000
    14  Cu   4.016815   4.676316   2.035154   0.000000
    15  Cl   4.925686   5.461521   3.433058   2.432142   0.000000
    16  C    6.206460   7.036313   4.058184   2.759936   3.996001
    17  C    6.842132   7.555392   4.731855   2.934878   4.066882
    18  C    7.986912   8.686243   5.921841   4.228221   5.560294
    19  H    7.748328   8.436715   5.776723   4.303615   6.034187
    20  H    8.568810   9.194394   6.560779   4.722548   5.884201
    21  H    8.700179   9.456802   6.587472   4.985636   6.122677
    22  N    5.980286   6.572376   4.029740   2.074624   3.518144
    23  H    7.370542   8.073147   5.267932   3.408784   3.841087
    24  H    6.148171   6.687636   4.326939   2.595680   4.387054
    25  H    6.462430   6.967264   4.628049   2.614304   3.428333
    26  O    7.186661   8.067581   5.082474   4.016793   5.034883
    27  H    6.976244   7.900459   4.966695   4.273381   5.239947
    28  O    5.048196   5.906848   2.913340   2.016417   3.435085
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.503632   0.000000
    18  C    2.513509   1.511323   0.000000
    19  H    2.789080   2.148994   1.089658   0.000000
    20  H    3.436282   2.127069   1.084134   1.773793   0.000000
    21  H    2.759028   2.146404   1.083814   1.769012   1.760788
    22  N    2.406252   1.471235   2.493949   2.768560   2.729380
    23  H    2.065660   1.085988   2.133622   3.041695   2.458650
    24  H    2.954886   2.038999   2.486176   2.412945   2.623264
    25  H    3.204050   2.053587   2.976074   3.443515   2.870386
    26  O    1.294812   2.367666   2.825418   3.114470   3.837958
    27  H    1.862985   3.206563   3.748843   3.908258   4.781194
    28  O    1.211952   2.386112   3.553808   3.644978   4.413033
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.424387   0.000000
    23  H    2.457511   2.080390   0.000000
    24  H    3.539534   1.005943   2.850596   0.000000
    25  H    3.879858   1.014476   2.207057   1.612967   0.000000
    26  O    2.559867   3.587258   2.695797   4.046858   4.325906
    27  H    3.480553   4.266687   3.523680   4.732513   5.049945
    28  O    3.937624   2.648809   2.923640   3.201927   3.476449
                   26         27         28
    26  O    0.000000
    27  H    0.963343   0.000000
    28  O    2.192733   2.274821   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.96D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.529803    0.817600    0.523777
      2          6           0        2.797765   -0.583394    0.061303
      3          6           0        3.994281   -1.248422    0.725558
      4          1           0        4.067017   -2.262145    0.357021
      5          1           0        3.866161   -1.267445    1.817324
      6          1           0        4.932114   -0.760871    0.483374
      7          7           0        1.567970   -1.351731    0.216156
      8          1           0        2.955520   -0.472834   -1.012858
      9          1           0        1.546233   -1.776587    1.130814
     10          1           0        1.556894   -2.113877   -0.453124
     11          8           0        3.509211    1.614021    0.854231
     12          1           0        4.385643    1.203601    0.847469
     13          8           0        1.406558    1.246929    0.550180
     14         29           0       -0.022624   -0.069656   -0.054712
     15         17           0        0.168576    0.174576   -2.466995
     16          6           0       -2.619057    0.783154    0.330639
     17          6           0       -2.891954   -0.672984    0.073541
     18          6           0       -3.946758   -1.246119    0.991693
     19          1           0       -3.617288   -1.191286    2.028899
     20          1           0       -4.121506   -2.282101    0.724204
     21          1           0       -4.877424   -0.700344    0.888532
     22          7           0       -1.609921   -1.392294    0.132851
     23          1           0       -3.248555   -0.709012   -0.951596
     24          1           0       -1.544046   -1.884707    1.007558
     25          1           0       -1.576063   -2.103033   -0.590244
     26          8           0       -3.668208    1.522484    0.501553
     27          1           0       -3.413097    2.444965    0.610991
     28          8           0       -1.499076    1.246198    0.338423
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9082066      0.2930063      0.2904501
 Leave Link  202 at Thu Jul  1 17:47:31 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.0022407507 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2197
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.31D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.01%
 GePol: Cavity surface area                          =    297.947 Ang**2
 GePol: Cavity volume                                =    305.977 Ang**3
 Leave Link  301 at Thu Jul  1 17:47:31 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.41D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.30D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 17:47:31 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 17:47:32 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.003680   -0.001152    0.001175 Ang=  -0.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04406193798    
 Leave Link  401 at Thu Jul  1 17:47:39 2021, MaxMem=  4294967296 cpu:       102.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14480427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    142.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.47D-15 for   2166     62.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2183.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.05D-11 for   1972   1965.
 E= -2747.58488770716    
 DIIS: error= 1.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58488770716     IErMin= 1 ErrMin= 1.14D-03
 ErrMax= 1.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.88D-03 MaxDP=2.37D-01              OVMax= 9.36D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.42D-03    CP:  9.83D-01
 E= -2747.58777615875     Delta-E=       -0.002888451584 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58777615875     IErMin= 2 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-04 BMatP= 1.05D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com: -0.165D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.164D-01 0.102D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.06D-04 MaxDP=2.17D-02 DE=-2.89D-03 OVMax= 3.03D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.99D-04    CP:  9.82D-01  9.77D-01
 E= -2747.58787812173     Delta-E=       -0.000101962982 Rises=F Damp=F
 DIIS: error= 2.06D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58787812173     IErMin= 3 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 4.66D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
 Coeff-Com: -0.512D-01 0.481D+00 0.570D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.511D-01 0.480D+00 0.571D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=1.79D-02 DE=-1.02D-04 OVMax= 1.08D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.81D-01  1.03D+00  7.04D-01
 E= -2747.58793769606     Delta-E=       -0.000059574329 Rises=F Damp=F
 DIIS: error= 5.81D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58793769606     IErMin= 4 ErrMin= 5.81D-05
 ErrMax= 5.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 3.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-01 0.698D-01 0.195D+00 0.750D+00
 Coeff:     -0.154D-01 0.698D-01 0.195D+00 0.750D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.16D-05 MaxDP=9.78D-03 DE=-5.96D-05 OVMax= 6.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.17D-05    CP:  9.81D-01  1.01D+00  7.47D-01  7.35D-01
 E= -2747.58794083720     Delta-E=       -0.000003141140 Rises=F Damp=F
 DIIS: error= 3.93D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58794083720     IErMin= 5 ErrMin= 3.93D-05
 ErrMax= 3.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 1.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.583D-03-0.334D-01 0.143D-01 0.421D+00 0.599D+00
 Coeff:     -0.583D-03-0.334D-01 0.143D-01 0.421D+00 0.599D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.26D-05 MaxDP=6.92D-03 DE=-3.14D-06 OVMax= 2.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.81D-01  1.02D+00  7.44D-01  9.48D-01  6.29D-01
 E= -2747.58794194248     Delta-E=       -0.000001105284 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58794194248     IErMin= 6 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-07 BMatP= 6.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-02-0.252D-01-0.191D-01 0.123D+00 0.241D+00 0.679D+00
 Coeff:      0.161D-02-0.252D-01-0.191D-01 0.123D+00 0.241D+00 0.679D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.41D-06 MaxDP=1.05D-03 DE=-1.11D-06 OVMax= 1.99D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.00D-06    CP:  9.81D-01  1.02D+00  7.56D-01  9.59D-01  6.55D-01
                    CP:  9.13D-01
 E= -2747.58794227460     Delta-E=       -0.000000332117 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58794227460     IErMin= 7 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 5.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-03 0.261D-02-0.773D-02-0.561D-01-0.980D-01 0.142D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.392D-03 0.261D-02-0.773D-02-0.561D-01-0.980D-01 0.142D+00
 Coeff:      0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.47D-06 MaxDP=1.47D-03 DE=-3.32D-07 OVMax= 2.67D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.48D-06    CP:  9.81D-01  1.02D+00  7.63D-01  9.95D-01  6.53D-01
                    CP:  1.10D+00  1.44D+00
 E= -2747.58794260213     Delta-E=       -0.000000327531 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58794260213     IErMin= 8 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-03 0.102D-01 0.640D-02-0.525D-01-0.110D+00-0.233D+00
 Coeff-Com:  0.130D+00 0.125D+01
 Coeff:     -0.600D-03 0.102D-01 0.640D-02-0.525D-01-0.110D+00-0.233D+00
 Coeff:      0.130D+00 0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.74D-06 MaxDP=9.00D-04 DE=-3.28D-07 OVMax= 3.45D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  9.81D-01  1.02D+00  7.71D-01  1.01D+00  6.93D-01
                    CP:  1.21D+00  2.01D+00  2.18D+00
 E= -2747.58794295058     Delta-E=       -0.000000348447 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58794295058     IErMin= 9 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.497D-03 0.194D-02 0.836D-02 0.223D-01 0.312D-01-0.187D+00
 Coeff-Com: -0.749D+00 0.531D+00 0.134D+01
 Coeff:     -0.497D-03 0.194D-02 0.836D-02 0.223D-01 0.312D-01-0.187D+00
 Coeff:     -0.749D+00 0.531D+00 0.134D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=1.08D-03 DE=-3.48D-07 OVMax= 4.68D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.59D-06    CP:  9.81D-01  1.02D+00  7.85D-01  1.03D+00  7.15D-01
                    CP:  1.29D+00  2.72D+00  3.00D+00  2.21D+00
 E= -2747.58794333131     Delta-E=       -0.000000380733 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58794333131     IErMin=10 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 9.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-03-0.118D-01-0.332D-02 0.736D-01 0.162D+00 0.184D+00
 Coeff-Com: -0.578D+00-0.133D+01 0.745D+00 0.176D+01
 Coeff:      0.468D-03-0.118D-01-0.332D-02 0.736D-01 0.162D+00 0.184D+00
 Coeff:     -0.578D+00-0.133D+01 0.745D+00 0.176D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=1.96D-03 DE=-3.81D-07 OVMax= 8.25D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.21D-06    CP:  9.81D-01  1.01D+00  8.09D-01  1.06D+00  7.70D-01
                    CP:  1.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58794371918     Delta-E=       -0.000000387872 Rises=F Damp=F
 DIIS: error= 3.42D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58794371918     IErMin=11 ErrMin= 3.42D-06
 ErrMax= 3.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 5.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-03-0.446D-02-0.361D-02 0.128D-01 0.497D-01 0.110D+00
 Coeff-Com:  0.122D+00-0.645D+00-0.189D+00 0.503D+00 0.104D+01
 Coeff:      0.317D-03-0.446D-02-0.361D-02 0.128D-01 0.497D-01 0.110D+00
 Coeff:      0.122D+00-0.645D+00-0.189D+00 0.503D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.00D-06 MaxDP=8.91D-04 DE=-3.88D-07 OVMax= 3.16D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.30D-06    CP:  9.81D-01  1.01D+00  8.20D-01  1.07D+00  8.15D-01
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00
 E= -2747.58794377332     Delta-E=       -0.000000054139 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58794377332     IErMin=12 ErrMin= 2.51D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 1.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-04 0.180D-02-0.188D-03-0.171D-01-0.259D-01-0.224D-01
 Coeff-Com:  0.200D+00 0.130D+00-0.217D+00-0.333D+00 0.332D+00 0.952D+00
 Coeff:     -0.234D-04 0.180D-02-0.188D-03-0.171D-01-0.259D-01-0.224D-01
 Coeff:      0.200D+00 0.130D+00-0.217D+00-0.333D+00 0.332D+00 0.952D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=2.40D-04 DE=-5.41D-08 OVMax= 1.05D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.46D-07    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.27D-01
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  1.27D+00
 E= -2747.58794378084     Delta-E=       -0.000000007520 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58794378084     IErMin=13 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 3.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-04 0.117D-02 0.579D-03-0.594D-02-0.140D-01-0.245D-01
 Coeff-Com:  0.233D-01 0.129D+00 0.314D-02-0.166D+00-0.113D+00 0.205D+00
 Coeff-Com:  0.960D+00
 Coeff:     -0.593D-04 0.117D-02 0.579D-03-0.594D-02-0.140D-01-0.245D-01
 Coeff:      0.233D-01 0.129D+00 0.314D-02-0.166D+00-0.113D+00 0.205D+00
 Coeff:      0.960D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.39D-07 MaxDP=8.58D-05 DE=-7.52D-09 OVMax= 3.25D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.42D-07    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.25D-01
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.34D+00  1.59D+00
 E= -2747.58794378326     Delta-E=       -0.000000002416 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58794378326     IErMin=14 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-10 BMatP= 1.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-05-0.575D-03 0.145D-03 0.584D-02 0.858D-02 0.593D-02
 Coeff-Com: -0.732D-01-0.408D-01 0.892D-01 0.107D+00-0.138D+00-0.334D+00
 Coeff-Com:  0.101D+00 0.127D+01
 Coeff:      0.412D-05-0.575D-03 0.145D-03 0.584D-02 0.858D-02 0.593D-02
 Coeff:     -0.732D-01-0.408D-01 0.892D-01 0.107D+00-0.138D+00-0.334D+00
 Coeff:      0.101D+00 0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.13D-07 MaxDP=8.43D-05 DE=-2.42D-09 OVMax= 3.68D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.27D-01
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.42D+00  2.18D+00  1.86D+00
 E= -2747.58794378546     Delta-E=       -0.000000002203 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58794378546     IErMin=15 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 7.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04-0.825D-03-0.289D-03 0.478D-02 0.984D-02 0.163D-01
 Coeff-Com: -0.313D-01-0.835D-01 0.162D-01 0.123D+00 0.353D-01-0.193D+00
 Coeff-Com: -0.569D+00 0.316D+00 0.136D+01
 Coeff:      0.365D-04-0.825D-03-0.289D-03 0.478D-02 0.984D-02 0.163D-01
 Coeff:     -0.313D-01-0.835D-01 0.162D-01 0.123D+00 0.353D-01-0.193D+00
 Coeff:     -0.569D+00 0.316D+00 0.136D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.03D-07 MaxDP=1.01D-04 DE=-2.20D-09 OVMax= 4.72D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.28D-01
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.52D+00  2.83D+00  2.94D+00  2.24D+00
 E= -2747.58794378788     Delta-E=       -0.000000002424 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58794378788     IErMin=16 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 5.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04 0.242D-03-0.349D-03-0.439D-02-0.544D-02 0.380D-02
 Coeff-Com:  0.703D-01 0.719D-02-0.106D+00-0.590D-01 0.186D+00 0.299D+00
 Coeff-Com: -0.455D+00-0.132D+01 0.735D+00 0.165D+01
 Coeff:      0.156D-04 0.242D-03-0.349D-03-0.439D-02-0.544D-02 0.380D-02
 Coeff:      0.703D-01 0.719D-02-0.106D+00-0.590D-01 0.186D+00 0.299D+00
 Coeff:     -0.455D+00-0.132D+01 0.735D+00 0.165D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.74D-04 DE=-2.42D-09 OVMax= 8.21D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.90D-07    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.26D-01
                    CP:  1.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00
 E= -2747.58794379081     Delta-E=       -0.000000002928 Rises=F Damp=F
 DIIS: error= 7.82D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58794379081     IErMin=17 ErrMin= 7.82D-07
 ErrMax= 7.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 4.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-04 0.894D-03 0.771D-04-0.674D-02-0.122D-01-0.130D-01
 Coeff-Com:  0.643D-01 0.840D-01-0.724D-01-0.145D+00 0.662D-01 0.336D+00
 Coeff-Com:  0.276D+00-0.966D+00-0.870D+00 0.859D+00 0.140D+01
 Coeff:     -0.262D-04 0.894D-03 0.771D-04-0.674D-02-0.122D-01-0.130D-01
 Coeff:      0.643D-01 0.840D-01-0.724D-01-0.145D+00 0.662D-01 0.336D+00
 Coeff:      0.276D+00-0.966D+00-0.870D+00 0.859D+00 0.140D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.86D-04 DE=-2.93D-09 OVMax= 8.83D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.23D-07    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.23D-01
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00
 E= -2747.58794379249     Delta-E=       -0.000000001683 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58794379249     IErMin=18 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 1.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-05-0.338D-04 0.107D-03 0.996D-03 0.128D-02-0.213D-02
 Coeff-Com: -0.181D-01-0.273D-03 0.329D-01 0.880D-02-0.539D-01-0.754D-01
 Coeff-Com:  0.157D+00 0.365D+00-0.292D+00-0.467D+00 0.940D-01 0.125D+01
 Coeff:     -0.523D-05-0.338D-04 0.107D-03 0.996D-03 0.128D-02-0.213D-02
 Coeff:     -0.181D-01-0.273D-03 0.329D-01 0.880D-02-0.539D-01-0.754D-01
 Coeff:      0.157D+00 0.365D+00-0.292D+00-0.467D+00 0.940D-01 0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=6.62D-05 DE=-1.68D-09 OVMax= 3.17D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.10D-08    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.24D-01
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.60D+00  1.43D+00
 E= -2747.58794379263     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 5.64D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58794379263     IErMin=19 ErrMin= 5.64D-08
 ErrMax= 5.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-12 BMatP= 3.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-05-0.192D-03-0.398D-05 0.153D-02 0.273D-02 0.238D-02
 Coeff-Com: -0.151D-01-0.193D-01 0.211D-01 0.303D-01-0.202D-01-0.785D-01
 Coeff-Com: -0.392D-01 0.247D+00 0.144D+00-0.235D+00-0.281D+00 0.150D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.480D-05-0.192D-03-0.398D-05 0.153D-02 0.273D-02 0.238D-02
 Coeff:     -0.151D-01-0.193D-01 0.211D-01 0.303D-01-0.202D-01-0.785D-01
 Coeff:     -0.392D-01 0.247D+00 0.144D+00-0.235D+00-0.281D+00 0.150D+00
 Coeff:      0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.59D-05 DE=-1.36D-10 OVMax= 7.68D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  9.81D-01  1.01D+00  8.22D-01  1.07D+00  8.24D-01
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.70D+00  1.51D+00  8.93D-01
 E= -2747.58794379262     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 2.38D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58794379263     IErMin=20 ErrMin= 2.38D-08
 ErrMax= 2.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 7.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-05-0.446D-04-0.249D-04 0.159D-03 0.472D-03 0.105D-02
 Coeff-Com:  0.393D-03-0.552D-02-0.192D-02 0.619D-02 0.744D-02-0.268D-02
 Coeff-Com: -0.484D-01-0.218D-01 0.104D+00 0.545D-01-0.952D-01-0.268D+00
 Coeff-Com:  0.266D+00 0.100D+01
 Coeff:      0.268D-05-0.446D-04-0.249D-04 0.159D-03 0.472D-03 0.105D-02
 Coeff:      0.393D-03-0.552D-02-0.192D-02 0.619D-02 0.744D-02-0.268D-02
 Coeff:     -0.484D-01-0.218D-01 0.104D+00 0.545D-01-0.952D-01-0.268D+00
 Coeff:      0.266D+00 0.100D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.44D-08 MaxDP=4.84D-06 DE= 1.18D-11 OVMax= 2.32D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58794379272     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58794379272     IErMin=20 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-13 BMatP= 2.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-04-0.110D-04-0.460D-03-0.704D-03-0.346D-03 0.543D-02
 Coeff-Com:  0.426D-02-0.824D-02-0.767D-02 0.972D-02 0.259D-01-0.482D-02
 Coeff-Com: -0.925D-01-0.124D-01 0.101D+00 0.632D-01-0.145D+00-0.287D+00
 Coeff-Com:  0.351D+00 0.998D+00
 Coeff:      0.442D-04-0.110D-04-0.460D-03-0.704D-03-0.346D-03 0.543D-02
 Coeff:      0.426D-02-0.824D-02-0.767D-02 0.972D-02 0.259D-01-0.482D-02
 Coeff:     -0.925D-01-0.124D-01 0.101D+00 0.632D-01-0.145D+00-0.287D+00
 Coeff:      0.351D+00 0.998D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=2.86D-06 DE=-1.00D-10 OVMax= 8.89D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.51D-08    CP:  1.00D+00
 E= -2747.58794379271     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58794379272     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 7.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-05 0.229D-04-0.212D-05-0.436D-04-0.642D-03 0.446D-03
 Coeff-Com:  0.771D-03 0.382D-04-0.179D-02-0.179D-02 0.710D-02 0.116D-01
 Coeff-Com: -0.138D-01-0.187D-01 0.961D-02 0.560D-01-0.204D-01-0.187D+00
 Coeff-Com: -0.815D-01 0.124D+01
 Coeff:      0.136D-05 0.229D-04-0.212D-05-0.436D-04-0.642D-03 0.446D-03
 Coeff:      0.771D-03 0.382D-04-0.179D-02-0.179D-02 0.710D-02 0.116D-01
 Coeff:     -0.138D-01-0.187D-01 0.961D-02 0.560D-01-0.204D-01-0.187D+00
 Coeff:     -0.815D-01 0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.15D-09 MaxDP=9.56D-07 DE= 4.55D-12 OVMax= 3.34D-07

 Error on total polarization charges =  0.01488
 SCF Done:  E(UBHandHLYP) =  -2747.58794379     A.U. after   22 cycles
            NFock= 22  Conv=0.81D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739316455794D+03 PE=-9.637207234188D+03 EE= 2.585300593851D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 17:50:53 2021, MaxMem=  4294967296 cpu:      3080.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18015435D+03


 **** Warning!!: The largest beta MO coefficient is  0.17894971D+03

 Leave Link  801 at Thu Jul  1 17:50:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 17:50:56 2021, MaxMem=  4294967296 cpu:        30.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 17:50:56 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     279
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 17:55:12 2021, MaxMem=  4294967296 cpu:      4080.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.93D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+01 6.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 6.18D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-03 5.77D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-05 8.57D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-07 4.21D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-09 3.27D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.34D-11 3.10D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.88D-13 2.16D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.69D-15 6.31D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.38D-14 2.33D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.79 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 18:12:29 2021, MaxMem=  4294967296 cpu:     16556.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     279
 Leave Link  701 at Thu Jul  1 18:12:39 2021, MaxMem=  4294967296 cpu:       149.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 18:12:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 18:16:08 2021, MaxMem=  4294967296 cpu:      3291.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.24269348D-01-3.51368039D+00 4.02163259D+00
 Polarizability= 1.82675187D+02-5.73543332D-01 1.47682470D+02
                 3.33811639D-01 9.00695337D-01 1.37022890D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.020865028    0.002126932    0.001655494
      2        6           0.010587429   -0.001665668    0.007452692
      3        6          -0.001986085    0.005090246   -0.004802116
      4        1           0.001134839    0.002276370    0.001524684
      5        1           0.001548909   -0.006014497    0.006463652
      6        1           0.000644600   -0.000608364   -0.000589126
      7        7          -0.007949728   -0.001777200    0.002678959
      8        1           0.003072823    0.001655777    0.000380648
      9        1          -0.001882528    0.002970209   -0.000720356
     10        1          -0.000362323   -0.000284144   -0.004308030
     11        8           0.008133837    0.001456285    0.002711578
     12        1          -0.008664634   -0.002039920   -0.002003984
     13        8          -0.027583053   -0.005362934   -0.011749089
     14       29          -0.001264914    0.003340073    0.002998368
     15       17           0.000016085    0.000703028   -0.000664980
     16        6          -0.009736293    0.002849448    0.004039666
     17        6           0.000909145   -0.003232905    0.002215704
     18        6          -0.001972956    0.004293221   -0.001606977
     19        1          -0.002251864   -0.000507274    0.001582721
     20        1          -0.000416311    0.001114505   -0.000365627
     21        1           0.000210498    0.000758652   -0.000057573
     22        7           0.001788061   -0.005810505    0.003461888
     23        1          -0.000491934   -0.001142141    0.001060975
     24        1           0.001921949    0.004807296   -0.001033477
     25        1           0.000509152   -0.000150294   -0.004523960
     26        8          -0.005186376   -0.000737624   -0.002535522
     27        1          -0.000789692   -0.000333611   -0.000851311
     28        8           0.019196337   -0.003774960   -0.002414901
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027583053 RMS     0.005645706
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 18:16:08 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.026725167 RMS     0.003241784
 Search for a local minimum.
 Step number  17 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32418D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.88148.
 Iteration  1 RMS(Cart)=  0.04500977 RMS(Int)=  0.00070387
 Iteration  2 RMS(Cart)=  0.00111449 RMS(Int)=  0.00002193
 Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00002192
 ITry= 1 IFail=0 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.83363   0.00835   0.03136   0.00000   0.03132   2.86494
    R2        2.46587  -0.00070  -0.00573   0.00000  -0.00573   2.46014
    R3        2.27294   0.02673   0.02883   0.00000   0.02880   2.30174
    R4        2.87533   0.00184   0.00159   0.00000   0.00159   2.87693
    R5        2.75584   0.00939   0.02132   0.00000   0.02131   2.77715
    R6        2.06225  -0.00093  -0.00466   0.00000  -0.00466   2.05759
    R7        2.04295   0.00219   0.00561   0.00000   0.00561   2.04856
    R8        2.07761  -0.00880  -0.02361   0.00000  -0.02361   2.05399
    R9        2.04919   0.00093   0.00312   0.00000   0.00312   2.05230
   R10        1.90626   0.00300   0.00570   0.00000   0.00570   1.91196
   R11        1.91686  -0.00423  -0.00792   0.00000  -0.00792   1.90894
   R12        3.89443   0.00029  -0.03431   0.00000  -0.03428   3.86015
   R13        1.82886  -0.00892  -0.01387   0.00000  -0.01387   1.81499
   R14        3.84588  -0.00096  -0.01734   0.00000  -0.01732   3.82856
   R15        4.59608  -0.00096  -0.00322   0.00000  -0.00322   4.59286
   R16        3.92047  -0.00246  -0.05388   0.00000  -0.05390   3.86657
   R17        3.81048  -0.00185   0.00134   0.00000   0.00132   3.81180
   R18        2.84145   0.00303   0.00886   0.00000   0.00889   2.85034
   R19        2.44684   0.00686   0.00641   0.00000   0.00641   2.45325
   R20        2.29026   0.01740   0.01777   0.00000   0.01778   2.30804
   R21        2.85599   0.00716   0.01796   0.00000   0.01796   2.87395
   R22        2.78023   0.00235   0.00369   0.00000   0.00370   2.78394
   R23        2.05222   0.00162   0.00405   0.00000   0.00405   2.05627
   R24        2.05915  -0.00217  -0.00575   0.00000  -0.00575   2.05340
   R25        2.04872   0.00024   0.00067   0.00000   0.00067   2.04938
   R26        2.04811  -0.00043  -0.00085   0.00000  -0.00085   2.04726
   R27        1.90096   0.00509   0.00948   0.00000   0.00948   1.91044
   R28        1.91708  -0.00450  -0.00850   0.00000  -0.00850   1.90858
   R29        1.82045   0.00060   0.00098   0.00000   0.00098   1.82144
    A1        2.11090  -0.00122  -0.01002   0.00000  -0.01003   2.10087
    A2        2.10267  -0.00104   0.00742   0.00000   0.00743   2.11010
    A3        2.06862   0.00227   0.00272   0.00000   0.00271   2.07133
    A4        1.99790   0.00271   0.00832   0.00000   0.00830   2.00621
    A5        1.88473  -0.00487  -0.01908   0.00000  -0.01906   1.86568
    A6        1.80776   0.00107   0.01614   0.00000   0.01612   1.82388
    A7        1.96764   0.00286   0.01406   0.00000   0.01406   1.98170
    A8        1.93940  -0.00299  -0.02947   0.00000  -0.02946   1.90994
    A9        1.85438   0.00090   0.01067   0.00000   0.01063   1.86501
   A10        1.89012   0.00242   0.00968   0.00000   0.00969   1.89980
   A11        1.92777   0.00209   0.02261   0.00000   0.02262   1.95039
   A12        1.96718  -0.00126  -0.01538   0.00000  -0.01539   1.95179
   A13        1.90725  -0.00220  -0.00824   0.00000  -0.00821   1.89904
   A14        1.86218  -0.00049  -0.00511   0.00000  -0.00511   1.85706
   A15        1.90747  -0.00071  -0.00468   0.00000  -0.00469   1.90277
   A16        1.91384  -0.00019   0.01183   0.00000   0.01179   1.92562
   A17        1.91241  -0.00227   0.00005   0.00000   0.00001   1.91242
   A18        1.88509   0.00566   0.02548   0.00000   0.02554   1.91063
   A19        1.85623   0.00119  -0.00271   0.00000  -0.00265   1.85358
   A20        1.94396  -0.00246  -0.02811   0.00000  -0.02810   1.91586
   A21        1.95226  -0.00209  -0.00703   0.00000  -0.00702   1.94524
   A22        2.00327  -0.00327  -0.01702   0.00000  -0.01702   1.98625
   A23        2.00244  -0.00253  -0.00508   0.00000  -0.00499   1.99745
   A24        1.39122   0.00313   0.01148   0.00000   0.01143   1.40265
   A25        1.70334  -0.00037   0.02015   0.00000   0.02013   1.72347
   A26        1.75384  -0.00267  -0.01692   0.00000  -0.01690   1.73694
   A27        2.80987   0.00061  -0.02451   0.00000  -0.02448   2.78539
   A28        1.74632   0.00027  -0.00993   0.00000  -0.00989   1.73643
   A29        2.74622  -0.00043   0.01577   0.00000   0.01574   2.76196
   A30        1.60489  -0.00291  -0.00827   0.00000  -0.00836   1.59653
   A31        1.78630   0.00012  -0.00601   0.00000  -0.00601   1.78029
   A32        1.75728  -0.00022   0.00632   0.00000   0.00630   1.76359
   A33        1.40827   0.00262   0.00902   0.00000   0.00907   1.41734
   A34        2.01360  -0.00130  -0.00450   0.00000  -0.00450   2.00909
   A35        2.13983  -0.00207  -0.00513   0.00000  -0.00512   2.13471
   A36        2.12914   0.00338   0.00951   0.00000   0.00950   2.13864
   A37        1.97147   0.00073   0.01090   0.00000   0.01090   1.98237
   A38        1.88434  -0.00082  -0.00641   0.00000  -0.00639   1.87794
   A39        1.82671   0.00014  -0.00229   0.00000  -0.00229   1.82441
   A40        1.98043   0.00024   0.00052   0.00000   0.00051   1.98094
   A41        1.90892  -0.00025  -0.00146   0.00000  -0.00146   1.90746
   A42        1.88386  -0.00007  -0.00201   0.00000  -0.00201   1.88185
   A43        1.92641   0.00213   0.01203   0.00000   0.01203   1.93843
   A44        1.90180   0.00112   0.00280   0.00000   0.00280   1.90460
   A45        1.92892   0.00027   0.00037   0.00000   0.00037   1.92929
   A46        1.90888  -0.00166  -0.01020   0.00000  -0.01019   1.89868
   A47        1.90170  -0.00126  -0.00437   0.00000  -0.00437   1.89733
   A48        1.89580  -0.00067  -0.00105   0.00000  -0.00105   1.89475
   A49        1.92982   0.00262   0.01071   0.00000   0.01068   1.94050
   A50        1.91833  -0.00130  -0.01025   0.00000  -0.01022   1.90811
   A51        1.93550  -0.00120  -0.01292   0.00000  -0.01291   1.92260
   A52        1.90863   0.00018   0.01220   0.00000   0.01220   1.92083
   A53        1.92078  -0.00111  -0.00479   0.00000  -0.00478   1.91599
   A54        1.84903   0.00072   0.00482   0.00000   0.00483   1.85386
   A55        1.92537   0.00191   0.01127   0.00000   0.01127   1.93665
   A56        2.01094  -0.00236  -0.01070   0.00000  -0.01075   2.00020
    D1        0.59368  -0.00023   0.04191   0.00000   0.04192   0.63560
    D2        2.80081   0.00164   0.05120   0.00000   0.05123   2.85204
    D3       -1.52066   0.00121   0.06265   0.00000   0.06267  -1.45799
    D4       -2.59640   0.00002   0.04471   0.00000   0.04472  -2.55168
    D5       -0.38927   0.00189   0.05400   0.00000   0.05403  -0.33524
    D6        1.57245   0.00146   0.06545   0.00000   0.06547   1.63792
    D7       -0.08731   0.00056   0.01502   0.00000   0.01502  -0.07229
    D8        3.10185   0.00040   0.01214   0.00000   0.01214   3.11398
    D9        0.00808   0.00051  -0.02861   0.00000  -0.02854  -0.02046
   D10        3.10234   0.00066  -0.02620   0.00000  -0.02613   3.07621
   D11        3.09503  -0.00106  -0.00118   0.00000  -0.00118   3.09385
   D12        1.00706  -0.00111  -0.01105   0.00000  -0.01103   0.99603
   D13       -1.13216  -0.00084  -0.01043   0.00000  -0.01043  -1.14259
   D14        0.93152   0.00101   0.00639   0.00000   0.00638   0.93790
   D15       -1.15645   0.00096  -0.00348   0.00000  -0.00347  -1.15992
   D16        2.98752   0.00123  -0.00286   0.00000  -0.00287   2.98464
   D17       -1.14803   0.00001   0.00405   0.00000   0.00404  -1.14399
   D18        3.04719  -0.00005  -0.00582   0.00000  -0.00581   3.04138
   D19        0.90796   0.00022  -0.00520   0.00000  -0.00520   0.90276
   D20       -1.57764  -0.00081  -0.02992   0.00000  -0.02993  -1.60757
   D21        2.67432  -0.00083  -0.03352   0.00000  -0.03353   2.64079
   D22        0.54370  -0.00042  -0.04110   0.00000  -0.04110   0.50260
   D23        0.64706   0.00104  -0.02377   0.00000  -0.02376   0.62330
   D24       -1.38416   0.00102  -0.02737   0.00000  -0.02736  -1.41152
   D25        2.76840   0.00143  -0.03494   0.00000  -0.03493   2.73347
   D26        2.77535  -0.00033  -0.04467   0.00000  -0.04467   2.73068
   D27        0.74413  -0.00036  -0.04827   0.00000  -0.04828   0.69586
   D28       -1.38649   0.00006  -0.05584   0.00000  -0.05585  -1.44234
   D29       -0.44084  -0.00151   0.01570   0.00000   0.01565  -0.42519
   D30        1.28543  -0.00083   0.00380   0.00000   0.00376   1.28918
   D31        3.10279  -0.00129  -0.00131   0.00000  -0.00132   3.10147
   D32       -1.57748  -0.00084  -0.02715   0.00000  -0.02720  -1.60468
   D33        1.66175   0.00042   0.02913   0.00000   0.02915   1.69089
   D34       -2.89517   0.00109   0.01724   0.00000   0.01725  -2.87792
   D35       -1.07781   0.00064   0.01213   0.00000   0.01217  -1.06563
   D36        0.52511   0.00109  -0.01371   0.00000  -0.01371   0.51140
   D37       -2.54675  -0.00112   0.00308   0.00000   0.00306  -2.54369
   D38       -0.82048  -0.00045  -0.00881   0.00000  -0.00884  -0.82932
   D39        0.99689  -0.00090  -0.01392   0.00000  -0.01392   0.98297
   D40        2.59980  -0.00045  -0.03976   0.00000  -0.03980   2.56000
   D41        0.25300  -0.00068   0.00334   0.00000   0.00333   0.25633
   D42       -1.42220  -0.00076  -0.02063   0.00000  -0.02064  -1.44285
   D43        1.86916  -0.00012  -0.01483   0.00000  -0.01482   1.85434
   D44        3.09448  -0.00001  -0.02492   0.00000  -0.02489   3.06959
   D45        3.06737   0.00151  -0.01625   0.00000  -0.01624   3.05114
   D46        0.95851   0.00045  -0.03168   0.00000  -0.03166   0.92685
   D47       -1.08016   0.00108  -0.02390   0.00000  -0.02388  -1.10403
   D48        1.52467  -0.00017  -0.00668   0.00000  -0.00670   1.51797
   D49       -0.58419  -0.00123  -0.02210   0.00000  -0.02212  -0.60632
   D50       -2.62286  -0.00060  -0.01432   0.00000  -0.01434  -2.63720
   D51       -1.46595   0.00047  -0.00076   0.00000  -0.00077  -1.46672
   D52        2.70837  -0.00059  -0.01619   0.00000  -0.01619   2.69218
   D53        0.66970   0.00004  -0.00841   0.00000  -0.00841   0.66129
   D54        0.26193   0.00074   0.00824   0.00000   0.00824   0.27016
   D55       -1.84694  -0.00032  -0.00719   0.00000  -0.00719  -1.85412
   D56        2.39758   0.00031   0.00059   0.00000   0.00060   2.39818
   D57       -1.82313   0.00052   0.02261   0.00000   0.02261  -1.80052
   D58       -2.92743   0.00020  -0.02044   0.00000  -0.02043  -2.94786
   D59        1.59965   0.00052  -0.00906   0.00000  -0.00907   1.59058
   D60       -0.16188  -0.00005  -0.00360   0.00000  -0.00361  -0.16549
   D61       -0.77173   0.00001   0.00303   0.00000   0.00303  -0.76870
   D62       -2.97612  -0.00020  -0.00051   0.00000  -0.00050  -2.97662
   D63        1.30338   0.00018   0.00564   0.00000   0.00564   1.30902
   D64        2.40728  -0.00046   0.00625   0.00000   0.00625   2.41354
   D65        0.20289  -0.00066   0.00272   0.00000   0.00272   0.20561
   D66       -1.80079  -0.00029   0.00886   0.00000   0.00886  -1.79193
   D67       -3.08645  -0.00023   0.00473   0.00000   0.00473  -3.08173
   D68        0.01797   0.00011   0.00115   0.00000   0.00115   0.01912
   D69        0.02012   0.00026  -0.00066   0.00000  -0.00065   0.01947
   D70       -3.08161  -0.00013   0.00313   0.00000   0.00314  -3.07847
   D71       -1.08614   0.00025  -0.00219   0.00000  -0.00220  -1.08834
   D72        3.10063   0.00029   0.00118   0.00000   0.00118   3.10181
   D73        1.01875   0.00025   0.00050   0.00000   0.00050   1.01924
   D74        1.06593  -0.00008  -0.00169   0.00000  -0.00169   1.06424
   D75       -1.03048  -0.00005   0.00168   0.00000   0.00169  -1.02880
   D76       -3.11236  -0.00009   0.00100   0.00000   0.00100  -3.11136
   D77       -3.11292  -0.00019  -0.00496   0.00000  -0.00496  -3.11788
   D78        1.07385  -0.00016  -0.00158   0.00000  -0.00158   1.07227
   D79       -1.00803  -0.00019  -0.00226   0.00000  -0.00226  -1.01030
   D80       -0.30621  -0.00020  -0.00859   0.00000  -0.00858  -0.31479
   D81        1.80841  -0.00003  -0.00633   0.00000  -0.00634   1.80207
   D82       -2.45046   0.00031   0.00382   0.00000   0.00382  -2.44664
   D83       -2.50535  -0.00068  -0.01822   0.00000  -0.01821  -2.52356
   D84       -0.39072  -0.00052  -0.01597   0.00000  -0.01598  -0.40670
   D85        1.63359  -0.00018  -0.00581   0.00000  -0.00581   1.62778
   D86        1.65941  -0.00047  -0.01528   0.00000  -0.01527   1.64414
   D87       -2.50915  -0.00031  -0.01303   0.00000  -0.01304  -2.52219
   D88       -0.48484   0.00003  -0.00287   0.00000  -0.00287  -0.48771
         Item               Value     Threshold  Converged?
 Maximum Force            0.026725     0.000450     NO 
 RMS     Force            0.003242     0.000300     NO 
 Maximum Displacement     0.180801     0.001800     NO 
 RMS     Displacement     0.045295     0.001200     NO 
 Predicted change in Energy=-1.957570D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 18:16:12 2021, MaxMem=  4294967296 cpu:        47.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.728399   -0.322862   -0.995148
      2          6           0        2.888527    0.259250    0.395516
      3          6           0        4.073733    1.199522    0.565490
      4          1           0        4.066394    1.593312    1.575461
      5          1           0        4.032725    2.029884   -0.134671
      6          1           0        5.020661    0.681525    0.445181
      7          7           0        1.600053    0.867988    0.754687
      8          1           0        3.018772   -0.608058    1.040780
      9          1           0        1.588505    1.845665    0.494533
     10          1           0        1.481192    0.841733    1.757494
     11          8           0        3.775655   -0.637844   -1.701447
     12          1           0        4.608956   -0.407349   -1.283176
     13          8           0        1.623493   -0.549160   -1.455112
     14         29           0        0.089936   -0.119665   -0.202772
     15         17           0        0.077020   -2.153815    1.127298
     16          6           0       -2.413356   -0.253217   -1.354961
     17          6           0       -2.771162    0.457039   -0.073325
     18          6           0       -3.780401    1.579163   -0.260909
     19          1           0       -3.382676    2.358460   -0.905301
     20          1           0       -4.015087    2.011243    0.705705
     21          1           0       -4.694873    1.198515   -0.699685
     22          7           0       -1.514774    0.896449    0.558113
     23          1           0       -3.206889   -0.316941    0.555265
     24          1           0       -1.382207    1.888134    0.413099
     25          1           0       -1.569495    0.762360    1.557655
     26          8           0       -3.417797   -0.534955   -2.127658
     27          1           0       -3.129085   -1.033134   -2.900637
     28          8           0       -1.266937   -0.578042   -1.623177
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516062   0.000000
     3  C    2.561868   1.522404   0.000000
     4  H    3.474189   2.135266   1.084051   0.000000
     5  H    2.824377   2.173806   1.086926   1.765299   0.000000
     6  H    2.887526   2.174115   1.086033   1.737675   1.769270
     7  N    2.398586   1.469602   2.502959   2.698630   2.838812
     8  H    2.076212   1.088831   2.146203   2.495882   3.060805
     9  H    2.867232   2.053430   2.568831   2.715147   2.530621
    10  H    3.238649   2.043248   2.875788   2.698384   3.391505
    11  O    1.301851   2.447249   2.933217   3.975011   3.104456
    12  H    1.904361   2.494441   2.507202   3.531122   2.755216
    13  O    1.218029   2.382994   3.625519   4.443233   3.768213
    14  Cu   2.762361   2.886804   4.266277   4.680665   4.491190
    15  Cl   3.858365   3.776634   5.247305   5.491532   5.894363
    16  C    5.154800   5.606849   6.919603   7.347394   6.946482
    17  C    5.630558   5.682518   6.914618   7.124730   6.983586
    18  C    6.820652   6.829910   7.906610   8.058824   7.827134
    19  H    6.674039   6.739940   7.687938   7.888490   7.462573
    20  H    7.335909   7.129206   8.130655   8.138886   8.091591
    21  H    7.583328   7.719432   8.859408   9.060461   8.785293
    22  N    4.680157   4.452137   5.596724   5.715772   5.704329
    23  H    6.134449   6.124673   7.436882   7.588841   7.641702
    24  H    4.875321   4.570858   5.501335   5.579002   5.444413
    25  H    5.115312   4.634399   5.746436   5.696845   5.987942
    26  O    6.253262   6.838632   8.147666   8.617176   8.127771
    27  H    6.200444   6.981873   8.299360   8.871787   8.265844
    28  O    4.052438   4.695111   6.039267   6.587146   6.091252
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439640   0.000000
     8  H    2.454653   2.067202   0.000000
     9  H    3.624548   1.011764   2.892198   0.000000
    10  H    3.778316   1.010167   2.231530   1.616931   0.000000
    11  O    2.810477   3.610176   2.844919   3.971621   4.406584
    12  H    2.083834   3.851346   2.823072   4.166467   4.537486
    13  O    4.082456   2.625275   2.860026   3.088288   3.503664
    14  Cu   5.037241   2.042704   3.219166   2.567969   2.588923
    15  Cl   5.739689   3.404374   3.324268   4.322132   3.367812
    16  C    7.705768   4.670671   5.947563   4.882706   5.104291
    17  C    7.812282   4.467886   5.991577   4.610579   4.645686
    18  C    8.874853   5.521457   7.259965   5.428339   5.683495
    19  H    8.674790   5.459364   7.318879   5.189907   5.748752
    20  H    9.136781   5.730552   7.513201   5.610013   5.716913
    21  H    9.796407   6.469199   8.111303   6.428514   6.656485
    22  N    6.539943   3.121154   4.800995   3.245827   3.227588
    23  H    8.288645   4.954848   6.251346   5.260832   4.976543
    24  H    6.515647   3.170372   5.098390   2.972131   3.331877
    25  H    6.683883   3.271383   4.816368   3.503818   3.058256
    26  O    8.905441   5.954408   7.174521   6.132397   6.402325
    27  H    8.975128   6.272194   7.315163   6.486164   6.816742
    28  O    6.737841   3.995607   5.046273   4.302627   4.582238
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960452   0.000000
    13  O    2.168029   2.993770   0.000000
    14  Cu   4.012364   4.655274   2.025986   0.000000
    15  Cl   4.896925   5.422082   3.411061   2.430436   0.000000
    16  C    6.210624   7.024370   4.048921   2.758957   3.996981
    17  C    6.834498   7.528416   4.715375   2.921511   4.046010
    18  C    8.005265   8.681738   5.929414   4.227163   5.544542
    19  H    7.800858   8.465144   5.815348   4.323619   6.038342
    20  H    8.573664   9.174930   6.558839   4.713524   5.854126
    21  H    8.724998   9.459413   6.598999   4.987877   6.111214
    22  N    5.953849   6.526125   3.998948   2.046101   3.487391
    23  H    7.345179   8.029662   5.237187   3.388597   3.805967
    24  H    6.120083   6.636311   4.297074   2.564714   4.356234
    25  H    6.415057   6.900130   4.581705   2.575031   3.376433
    26  O    7.206802   8.072062   5.085973   4.022666   5.042736
    27  H    7.019242   7.930011   4.991070   4.298256   5.268710
    28  O    5.043555   5.888196   2.895456   2.017118   3.443021
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508337   0.000000
    18  C    2.534439   1.520826   0.000000
    19  H    2.821813   2.163685   1.086614   0.000000
    20  H    3.455382   2.137706   1.084488   1.765176   0.000000
    21  H    2.782486   2.154710   1.083363   1.763409   1.760045
    22  N    2.406041   1.473195   2.503989   2.787133   2.741553
    23  H    2.069473   1.088131   2.142491   3.053183   2.469060
    24  H    2.962210   2.052763   2.510196   2.441569   2.651948
    25  H    3.197942   2.048736   2.976986   3.449828   2.875143
    26  O    1.298206   2.371175   2.843542   3.141216   3.855882
    27  H    1.873407   3.215963   3.770474   3.943169   4.801972
    28  O    1.221363   2.395021   3.581453   3.689815   4.436261
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433122   0.000000
    23  H    2.466901   2.082205   0.000000
    24  H    3.561968   1.010961   2.865664   0.000000
    25  H    3.879923   1.009979   2.202439   1.616308   0.000000
    26  O    2.583592   3.589398   2.700016   4.058378   4.322127
    27  H    3.503732   4.276944   3.530191   4.750394   5.052969
    28  O    3.969853   2.644537   2.928685   3.200271   3.464955
                   26         27         28
    26  O    0.000000
    27  H    0.963864   0.000000
    28  O    2.209650   2.303608   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.90D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.537587    0.743856    0.600489
      2          6           0        2.806887   -0.622453    0.001221
      3          6           0        3.973491   -1.377664    0.622836
      4          1           0        4.046901   -2.353770    0.157007
      5          1           0        3.843103   -1.509436    1.693837
      6          1           0        4.920718   -0.878747    0.440323
      7          7           0        1.538878   -1.364217    0.042076
      8          1           0        3.022180   -0.422671   -1.047249
      9          1           0        1.473715   -1.902195    0.896476
     10          1           0        1.513429   -2.032885   -0.714675
     11          8           0        3.524694    1.497562    0.990826
     12          1           0        4.385461    1.077862    0.917338
     13          8           0        1.402533    1.177901    0.683259
     14         29           0       -0.021959   -0.051118   -0.068376
     15         17           0        0.149259    0.529423   -2.422240
     16          6           0       -2.615213    0.730076    0.457568
     17          6           0       -2.875331   -0.676592   -0.020660
     18          6           0       -3.931247   -1.409947    0.791833
     19          1           0       -3.618283   -1.524629    1.826063
     20          1           0       -4.089264   -2.393705    0.363623
     21          1           0       -4.870112   -0.869796    0.770729
     22          7           0       -1.580258   -1.377102   -0.069405
     23          1           0       -3.227730   -0.556569   -1.043127
     24          1           0       -1.491839   -1.997920    0.723570
     25          1           0       -1.538881   -1.962123   -0.891656
     26          8           0       -3.677291    1.421730    0.738534
     27          1           0       -3.445712    2.324101    0.985782
     28          8           0       -1.488894    1.196593    0.531696
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9026556      0.2933231      0.2913587
 Leave Link  202 at Thu Jul  1 18:16:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.2621925610 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2219
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.40D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       7.26%
 GePol: Cavity surface area                          =    297.515 Ang**2
 GePol: Cavity volume                                =    305.469 Ang**3
 Leave Link  301 at Thu Jul  1 18:16:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   379   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 18:16:13 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 18:16:13 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999966    0.008299    0.000096    0.000011 Ang=   0.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997681   -0.068058   -0.000769   -0.000057 Ang=  -7.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.19D-01
 Max alpha theta=  1.721 degrees.
 Max  beta theta=  1.911 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 18:16:14 2021, MaxMem=  4294967296 cpu:        13.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14771883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.33D-15 for   2204.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.30D-15 for   1234    568.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.77D-15 for   2204.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.97D-12 for   1575   1532.
 E= -2747.58975615030    
 DIIS: error= 3.02D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58975615030     IErMin= 1 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 2.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   105.951 Goal=   None    Shift=    0.000
 Gap=   231.827 Goal=   None    Shift=    0.000
 RMSDP=6.90D-05 MaxDP=1.21D-02              OVMax= 1.13D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  1.00D+00
 E= -2747.58975640197     Delta-E=       -0.000000251673 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58975640197     IErMin= 2 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 2.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-01 0.973D+00
 Coeff:      0.271D-01 0.973D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.75D-06 MaxDP=9.10D-04 DE=-2.52D-07 OVMax= 3.60D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.12D-06    CP:  1.00D+00  1.09D+00
 E= -2747.58975640605     Delta-E=       -0.000000004081 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58975640605     IErMin= 2 ErrMin= 2.76D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 6.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.999D-02 0.493D+00 0.517D+00
 Coeff:     -0.999D-02 0.493D+00 0.517D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=6.55D-05 DE=-4.08D-09 OVMax= 2.14D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.50D-07    CP:  1.00D+00  1.10D+00  7.46D-01
 E= -2747.58975641745     Delta-E=       -0.000000011399 Rises=F Damp=F
 DIIS: error= 3.61D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58975641745     IErMin= 4 ErrMin= 3.61D-07
 ErrMax= 3.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 6.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-02 0.783D-01 0.133D+00 0.792D+00
 Coeff:     -0.355D-02 0.783D-01 0.133D+00 0.792D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=3.26D-05 DE=-1.14D-08 OVMax= 3.69D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  1.00D+00  1.10D+00  7.13D-01  9.34D-01
 E= -2747.58975641759     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58975641759     IErMin= 5 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 8.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-03-0.283D-01-0.343D-02 0.382D+00 0.650D+00
 Coeff:     -0.392D-03-0.283D-01-0.343D-02 0.382D+00 0.650D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=3.74D-05 DE=-1.43D-10 OVMax= 2.60D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.00D+00  1.11D+00  7.42D-01  1.06D+00  8.87D-01
 E= -2747.58975641769     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58975641769     IErMin= 6 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 2.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-03-0.232D-01-0.172D-01 0.893D-01 0.293D+00 0.657D+00
 Coeff:      0.227D-03-0.232D-01-0.172D-01 0.893D-01 0.293D+00 0.657D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.30D-05 DE=-9.46D-11 OVMax= 2.39D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.10D-08    CP:  1.00D+00  1.11D+00  7.47D-01  1.07D+00  8.95D-01
                    CP:  7.83D-01
 E= -2747.58975641778     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58975641778     IErMin= 7 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 4.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03 0.187D-02-0.199D-02-0.592D-01-0.726D-01 0.131D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.106D-03 0.187D-02-0.199D-02-0.592D-01-0.726D-01 0.131D+00
 Coeff:      0.100D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.84D-08 MaxDP=1.22D-05 DE=-9.37D-11 OVMax= 3.34D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00  1.11D+00  7.49D-01  1.10D+00  8.84D-01
                    CP:  9.81D-01  1.72D+00
 E= -2747.58975641772     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -2747.58975641778     IErMin= 8 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 2.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03 0.158D-01 0.107D-01-0.722D-01-0.212D+00-0.403D+00
 Coeff-Com:  0.331D+00 0.133D+01
 Coeff:     -0.118D-03 0.158D-01 0.107D-01-0.722D-01-0.212D+00-0.403D+00
 Coeff:      0.331D+00 0.133D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.18D-05 DE= 6.28D-11 OVMax= 5.66D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.56D-08    CP:  1.00D+00  1.11D+00  7.45D-01  1.14D+00  9.10D-01
                    CP:  9.29D-01  3.00D+00  2.57D+00
 E= -2747.58975641777     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 7 EnMin= -2747.58975641778     IErMin= 9 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-03 0.120D-01 0.110D-01-0.431D-02-0.102D+00-0.470D+00
 Coeff-Com: -0.921D+00 0.899D+00 0.158D+01
 Coeff:     -0.229D-03 0.120D-01 0.110D-01-0.431D-02-0.102D+00-0.470D+00
 Coeff:     -0.921D+00 0.899D+00 0.158D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=2.30D-05 DE=-5.18D-11 OVMax= 1.08D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  1.00D+00  1.11D+00  7.42D-01  1.21D+00  9.09D-01
                    CP:  1.16D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2747.58975641783     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 9.03D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58975641783     IErMin=10 ErrMin= 9.03D-08
 ErrMax= 9.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.106D-01-0.591D-02 0.756D-01 0.174D+00 0.170D+00
 Coeff-Com: -0.716D+00-0.102D+01 0.931D+00 0.140D+01
 Coeff:      0.103D-04-0.106D-01-0.591D-02 0.756D-01 0.174D+00 0.170D+00
 Coeff:     -0.716D+00-0.102D+01 0.931D+00 0.140D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=2.50D-05 DE=-5.73D-11 OVMax= 1.16D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.85D-08    CP:  1.00D+00  1.11D+00  7.38D-01  1.29D+00  9.12D-01
                    CP:  1.12D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
 E= -2747.58975641797     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 3.68D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58975641797     IErMin=11 ErrMin= 3.68D-08
 ErrMax= 3.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 6.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-04-0.664D-02-0.471D-02 0.272D-01 0.908D-01 0.161D+00
 Coeff-Com:  0.393D-02-0.698D+00 0.821D-01 0.474D+00 0.871D+00
 Coeff:      0.564D-04-0.664D-02-0.471D-02 0.272D-01 0.908D-01 0.161D+00
 Coeff:      0.393D-02-0.698D+00 0.821D-01 0.474D+00 0.871D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.45D-08 MaxDP=6.85D-06 DE=-1.46D-10 OVMax= 3.02D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.40D-09    CP:  1.00D+00  1.11D+00  7.35D-01  1.31D+00  9.25D-01
                    CP:  1.07D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.39D+00
 E= -2747.58975641794     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58975641797     IErMin=12 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-13 BMatP= 1.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-05 0.222D-02 0.119D-02-0.190D-01-0.365D-01-0.388D-01
 Coeff-Com:  0.235D+00 0.145D+00-0.205D+00-0.363D+00 0.144D+00 0.113D+01
 Coeff:      0.435D-05 0.222D-02 0.119D-02-0.190D-01-0.365D-01-0.388D-01
 Coeff:      0.235D+00 0.145D+00-0.205D+00-0.363D+00 0.144D+00 0.113D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=2.89D-06 DE= 2.82D-11 OVMax= 1.25D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.42D-09    CP:  1.00D+00  1.11D+00  7.34D-01  1.31D+00  9.43D-01
                    CP:  1.06D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.57D+00  1.41D+00
 E= -2747.58975641791     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.58975641797     IErMin=13 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 4.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.181D-02 0.127D-02-0.812D-02-0.244D-01-0.435D-01
 Coeff-Com:  0.212D-01 0.173D+00-0.331D-01-0.141D+00-0.196D+00 0.110D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.130D-04 0.181D-02 0.127D-02-0.812D-02-0.244D-01-0.435D-01
 Coeff:      0.212D-01 0.173D+00-0.331D-01-0.141D+00-0.196D+00 0.110D+00
 Coeff:      0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.45D-06 DE= 3.37D-11 OVMax= 6.75D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.37D-09    CP:  1.00D+00  1.11D+00  7.34D-01  1.31D+00  9.43D-01
                    CP:  1.08D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.59D+00  1.59D+00  1.86D+00
 E= -2747.58975641785     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2747.58975641797     IErMin=14 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 1.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-05-0.204D-02-0.121D-02 0.154D-01 0.315D-01 0.378D-01
 Coeff-Com: -0.162D+00-0.145D+00 0.144D+00 0.283D+00-0.432D-01-0.805D+00
 Coeff-Com: -0.299D+00 0.195D+01
 Coeff:      0.113D-05-0.204D-02-0.121D-02 0.154D-01 0.315D-01 0.378D-01
 Coeff:     -0.162D+00-0.145D+00 0.144D+00 0.283D+00-0.432D-01-0.805D+00
 Coeff:     -0.299D+00 0.195D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=1.76D-06 DE= 6.28D-11 OVMax= 1.01D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.14D-09    CP:  1.00D+00  1.11D+00  7.34D-01  1.31D+00  9.51D-01
                    CP:  1.11D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.63D+00  1.83D+00  3.00D+00  2.41D+00
 E= -2747.58975641792     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2747.58975641797     IErMin=15 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-14 BMatP= 1.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-04-0.219D-02-0.150D-02 0.114D-01 0.296D-01 0.534D-01
 Coeff-Com: -0.625D-01-0.187D+00 0.501D-01 0.202D+00 0.194D+00-0.264D+00
 Coeff-Com: -0.118D+01 0.346D+00 0.181D+01
 Coeff:      0.128D-04-0.219D-02-0.150D-02 0.114D-01 0.296D-01 0.534D-01
 Coeff:     -0.625D-01-0.187D+00 0.501D-01 0.202D+00 0.194D+00-0.264D+00
 Coeff:     -0.118D+01 0.346D+00 0.181D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=2.27D-06 DE=-7.46D-11 OVMax= 1.34D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  1.11D+00  7.34D-01  1.31D+00  9.63D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.68D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58975641782     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 4.58D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.58975641797     IErMin=16 ErrMin= 4.58D-09
 ErrMax= 4.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-14 BMatP= 8.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.539D-03 0.252D-03-0.508D-02-0.968D-02-0.395D-02 0.657D-01
 Coeff-Com:  0.370D-01-0.699D-01-0.986D-01 0.720D-01 0.343D+00-0.130D+00
 Coeff-Com: -0.926D+00 0.470D+00 0.125D+01
 Coeff:      0.539D-03 0.252D-03-0.508D-02-0.968D-02-0.395D-02 0.657D-01
 Coeff:      0.370D-01-0.699D-01-0.986D-01 0.720D-01 0.343D+00-0.130D+00
 Coeff:     -0.926D+00 0.470D+00 0.125D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=1.38D-06 DE= 1.01D-10 OVMax= 8.06D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.97D-09    CP:  1.00D+00  1.11D+00  7.34D-01  1.31D+00  9.67D-01
                    CP:  1.21D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.69D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00
 E= -2747.58975641798     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 1.20D-09 at cycle  17 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58975641798     IErMin=16 ErrMin= 1.20D-09
 ErrMax= 1.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-15 BMatP= 2.44D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.04D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.528D-04-0.102D-02-0.141D-02 0.395D-03 0.170D-01 0.647D-02
 Coeff-Com: -0.150D-01-0.307D-01 0.989D-02 0.974D-01 0.105D+00-0.298D+00
 Coeff-Com: -0.157D+00 0.428D+00 0.839D+00
 Coeff:     -0.528D-04-0.102D-02-0.141D-02 0.395D-03 0.170D-01 0.647D-02
 Coeff:     -0.150D-01-0.307D-01 0.989D-02 0.974D-01 0.105D+00-0.298D+00
 Coeff:     -0.157D+00 0.428D+00 0.839D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.63D-09 MaxDP=3.49D-07 DE=-1.61D-10 OVMax= 2.08D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.58975642     A.U. after   17 cycles
            NFock= 17  Conv=0.36D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739187469517D+03 PE=-9.637763091577D+03 EE= 2.585723673081D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 18:18:42 2021, MaxMem=  4294967296 cpu:      2328.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15527928D+03


 **** Warning!!: The largest beta MO coefficient is  0.15468929D+03

 Leave Link  801 at Thu Jul  1 18:18:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 18:18:43 2021, MaxMem=  4294967296 cpu:        11.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 18:18:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 18:23:04 2021, MaxMem=  4294967296 cpu:      4126.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 6.88D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 5.84D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-03 6.16D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-05 8.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-07 4.48D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-09 3.81D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.30D-11 2.97D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.89D-13 1.97D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-15 6.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   619 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.21 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 18:40:11 2021, MaxMem=  4294967296 cpu:     16418.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Thu Jul  1 18:40:21 2021, MaxMem=  4294967296 cpu:       147.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 18:40:21 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 18:43:47 2021, MaxMem=  4294967296 cpu:      3296.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.70426367D-01-4.11585880D+00 3.55908932D+00
 Polarizability= 1.83478562D+02-5.78107507D-01 1.48108114D+02
                -9.27053476D-02 2.00609273D+00 1.37028360D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002044841    0.000019634    0.000504558
      2        6           0.001016686    0.000122379    0.000876105
      3        6           0.000037981    0.000369128   -0.000472210
      4        1          -0.000220079    0.000365634   -0.000038850
      5        1          -0.000163556   -0.000511839    0.000480104
      6        1           0.000021308   -0.000177592   -0.000401525
      7        7          -0.000839909   -0.000022192    0.000923376
      8        1           0.000141926   -0.000165964   -0.000267624
      9        1           0.000561072    0.000406343   -0.000566033
     10        1           0.000266905   -0.000134945   -0.000128931
     11        8           0.000834524    0.000364184    0.000428286
     12        1          -0.000662424   -0.000422352   -0.000341493
     13        8          -0.002513160   -0.000476270   -0.001195052
     14       29          -0.000075176    0.000308667    0.000176992
     15       17          -0.000055158    0.000160394   -0.000096561
     16        6          -0.000677057    0.000207126    0.000468142
     17        6          -0.000052686   -0.000409877    0.000161667
     18        6          -0.000164305    0.000354634   -0.000153086
     19        1          -0.000038449   -0.000172429    0.000042124
     20        1          -0.000040345   -0.000068100   -0.000103506
     21        1           0.000028704    0.000043359   -0.000007230
     22        7          -0.000142540   -0.000794064    0.001181291
     23        1           0.000073178    0.000179772    0.000091276
     24        1          -0.000466481    0.000383621   -0.000270201
     25        1          -0.000073874    0.000243085   -0.000255215
     26        8          -0.000436414   -0.000010586   -0.000329465
     27        1          -0.000069282    0.000051907   -0.000006821
     28        8           0.001663770   -0.000213658   -0.000700119
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002513160 RMS     0.000571108
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 18:43:48 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002244838 RMS     0.000288270
 Search for a local minimum.
 Step number  18 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28827D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00114   0.00070   0.00209   0.00225   0.00265
     Eigenvalues ---    0.00278   0.00308   0.00380   0.00782   0.01147
     Eigenvalues ---    0.01244   0.01355   0.01580   0.01782   0.01956
     Eigenvalues ---    0.02624   0.02737   0.02868   0.03459   0.03676
     Eigenvalues ---    0.03957   0.04043   0.04178   0.04684   0.04719
     Eigenvalues ---    0.04742   0.04802   0.04874   0.04892   0.04961
     Eigenvalues ---    0.05164   0.05332   0.05652   0.05813   0.06210
     Eigenvalues ---    0.07805   0.08157   0.08980   0.09426   0.12477
     Eigenvalues ---    0.12899   0.13187   0.13297   0.13446   0.15724
     Eigenvalues ---    0.15917   0.16248   0.16783   0.17589   0.17936
     Eigenvalues ---    0.21132   0.21232   0.24011   0.25273   0.29537
     Eigenvalues ---    0.30198   0.31223   0.31720   0.33396   0.33904
     Eigenvalues ---    0.35838   0.35912   0.36025   0.36113   0.36159
     Eigenvalues ---    0.36588   0.36891   0.37185   0.47221   0.47381
     Eigenvalues ---    0.47776   0.47864   0.50996   0.51665   0.55280
     Eigenvalues ---    0.55640   0.81390   0.83255
 Eigenvalue     1 is  -1.14D-03 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D25
   1                   -0.26060  -0.25166  -0.24866  -0.23973   0.23915
                          D28       D5        D2        D22       D23
   1                    0.23523  -0.21563  -0.20669   0.20086   0.19855
 RFO step:  Lambda=-1.19462677D-03 EMin=-1.14174254D-03
 I=     1 Eig=   -1.14D-03 Dot1= -1.36D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.36D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.43D-05.
 Quartic linear search produced a step of -0.07831.
 Iteration  1 RMS(Cart)=  0.12983703 RMS(Int)=  0.00506962
 Iteration  2 RMS(Cart)=  0.00945423 RMS(Int)=  0.00068874
 Iteration  3 RMS(Cart)=  0.00003028 RMS(Int)=  0.00068851
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00068851
 ITry= 1 IFail=0 DXMaxC= 4.92D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86494   0.00018   0.00033   0.00011   0.00152   2.86646
    R2        2.46014   0.00010  -0.00006   0.00053   0.00047   2.46061
    R3        2.30174   0.00224   0.00031  -0.00023   0.00106   2.30281
    R4        2.87693  -0.00028   0.00002   0.00742   0.00744   2.88436
    R5        2.77715   0.00084   0.00022   0.00121   0.00132   2.77847
    R6        2.05759   0.00000  -0.00005  -0.00130  -0.00135   2.05624
    R7        2.04856   0.00011   0.00006  -0.00010  -0.00004   2.04852
    R8        2.05399  -0.00071  -0.00025   0.00001  -0.00024   2.05375
    R9        2.05230   0.00015   0.00003  -0.00045  -0.00042   2.05189
   R10        1.91196   0.00053   0.00006  -0.00035  -0.00029   1.91167
   R11        1.90894  -0.00015  -0.00008  -0.00008  -0.00016   1.90878
   R12        3.86015   0.00086  -0.00036   0.01143   0.00990   3.87005
   R13        1.81499  -0.00082  -0.00015  -0.00070  -0.00084   1.81415
   R14        3.82856   0.00006  -0.00018  -0.02516  -0.02550   3.80306
   R15        4.59286  -0.00019  -0.00003  -0.00649  -0.00652   4.58634
   R16        3.86657   0.00083  -0.00057  -0.01503  -0.01479   3.85178
   R17        3.81180  -0.00006   0.00002   0.01921   0.01987   3.83167
   R18        2.85034   0.00010   0.00009   0.00104   0.00004   2.85038
   R19        2.45325   0.00059   0.00007   0.00070   0.00077   2.45402
   R20        2.30804   0.00116   0.00019  -0.00067  -0.00102   2.30702
   R21        2.87395   0.00029   0.00019  -0.00083  -0.00064   2.87331
   R22        2.78394   0.00027   0.00004   0.00061   0.00022   2.78415
   R23        2.05627  -0.00011   0.00004   0.00025   0.00029   2.05656
   R24        2.05340  -0.00016  -0.00006   0.00009   0.00003   2.05343
   R25        2.04938  -0.00012   0.00001   0.00002   0.00003   2.04941
   R26        2.04726  -0.00003  -0.00001  -0.00012  -0.00013   2.04713
   R27        1.91044   0.00035   0.00010   0.00010   0.00020   1.91064
   R28        1.90858  -0.00028  -0.00009   0.00009   0.00000   1.90858
   R29        1.82144  -0.00003   0.00001  -0.00009  -0.00008   1.82136
    A1        2.10087  -0.00002  -0.00010  -0.00469  -0.00417   2.09670
    A2        2.11010  -0.00023   0.00008   0.00996   0.00880   2.11890
    A3        2.07133   0.00025   0.00003  -0.00505  -0.00443   2.06691
    A4        2.00621  -0.00021   0.00009  -0.01199  -0.01121   1.99500
    A5        1.86568  -0.00001  -0.00020   0.00775   0.00581   1.87149
    A6        1.82388  -0.00006   0.00017   0.01100   0.01132   1.83520
    A7        1.98170   0.00004   0.00015  -0.01853  -0.01793   1.96378
    A8        1.90994   0.00019  -0.00031   0.00517   0.00461   1.91455
    A9        1.86501   0.00007   0.00012   0.01051   0.01094   1.87595
   A10        1.89980   0.00012   0.00010  -0.00655  -0.00648   1.89332
   A11        1.95039  -0.00024   0.00024  -0.01025  -0.01001   1.94038
   A12        1.95179  -0.00020  -0.00016   0.01553   0.01539   1.96718
   A13        1.89904  -0.00009  -0.00009   0.00422   0.00407   1.90311
   A14        1.85706   0.00030  -0.00005   0.00350   0.00344   1.86051
   A15        1.90277   0.00014  -0.00005  -0.00593  -0.00594   1.89684
   A16        1.92562  -0.00032   0.00013  -0.00544  -0.00411   1.92151
   A17        1.91242  -0.00019   0.00000   0.00054   0.00173   1.91415
   A18        1.91063   0.00017   0.00026   0.02655   0.02259   1.93322
   A19        1.85358   0.00016  -0.00003  -0.00316  -0.00386   1.84971
   A20        1.91586   0.00003  -0.00030  -0.03062  -0.02970   1.88615
   A21        1.94524   0.00014  -0.00008   0.01089   0.01182   1.95706
   A22        1.98625   0.00016  -0.00018   0.00111   0.00094   1.98718
   A23        1.99745   0.00001  -0.00006   0.01469   0.01129   2.00874
   A24        1.40265   0.00010   0.00012   0.00133   0.00290   1.40555
   A25        1.72347   0.00006   0.00021   0.04943   0.04999   1.77346
   A26        1.73694  -0.00002  -0.00018  -0.01208  -0.01282   1.72412
   A27        2.78539  -0.00018  -0.00026  -0.06784  -0.06854   2.71685
   A28        1.73643   0.00002  -0.00011  -0.01397  -0.01440   1.72203
   A29        2.76196   0.00013   0.00017   0.03942   0.03994   2.80190
   A30        1.59653  -0.00024  -0.00008  -0.00235   0.00109   1.59762
   A31        1.78029  -0.00017  -0.00006  -0.02613  -0.02613   1.75415
   A32        1.76359   0.00010   0.00007   0.02190   0.02218   1.78577
   A33        1.41734   0.00015   0.00009   0.00044  -0.00110   1.41624
   A34        2.00909  -0.00015  -0.00005   0.00131   0.00162   2.01071
   A35        2.13471  -0.00003  -0.00006  -0.00128  -0.00205   2.13265
   A36        2.13864   0.00018   0.00010   0.00013   0.00059   2.13922
   A37        1.98237  -0.00030   0.00012   0.00244   0.00278   1.98515
   A38        1.87794   0.00011  -0.00007  -0.00097  -0.00162   1.87633
   A39        1.82441   0.00013  -0.00002  -0.00044  -0.00033   1.82408
   A40        1.98094   0.00008   0.00001  -0.00224  -0.00197   1.97897
   A41        1.90746   0.00004  -0.00002   0.00138   0.00122   1.90867
   A42        1.88185  -0.00004  -0.00002  -0.00013  -0.00007   1.88178
   A43        1.93843  -0.00009   0.00013  -0.00094  -0.00081   1.93762
   A44        1.90460   0.00007   0.00003   0.00037   0.00040   1.90500
   A45        1.92929   0.00004   0.00000   0.00052   0.00052   1.92982
   A46        1.89868   0.00005  -0.00011   0.00007  -0.00004   1.89865
   A47        1.89733  -0.00001  -0.00005   0.00013   0.00009   1.89742
   A48        1.89475  -0.00004  -0.00001  -0.00015  -0.00016   1.89458
   A49        1.94050  -0.00013   0.00012   0.00380   0.00503   1.94553
   A50        1.90811   0.00024  -0.00011   0.00484   0.00444   1.91255
   A51        1.92260   0.00016  -0.00014  -0.00765  -0.00814   1.91445
   A52        1.92083  -0.00031   0.00013  -0.00262  -0.00290   1.91793
   A53        1.91599   0.00008  -0.00005   0.00101   0.00065   1.91664
   A54        1.85386  -0.00004   0.00005   0.00043   0.00068   1.85454
   A55        1.93665   0.00011   0.00012  -0.00105  -0.00093   1.93572
   A56        2.00020  -0.00012  -0.00011  -0.00393  -0.00290   1.99729
    D1        0.63560   0.00018   0.00044   0.15100   0.15126   0.78686
    D2        2.85204   0.00007   0.00054   0.12402   0.12431   2.97635
    D3       -1.45799   0.00012   0.00066   0.14384   0.14422  -1.31377
    D4       -2.55168   0.00026   0.00047   0.15636   0.15674  -2.39494
    D5       -0.33524   0.00015   0.00057   0.12938   0.12979  -0.20545
    D6        1.63792   0.00019   0.00069   0.14920   0.14969   1.78762
    D7       -0.07229   0.00021   0.00016   0.04644   0.04659  -0.02570
    D8        3.11398   0.00015   0.00013   0.04081   0.04093  -3.12827
    D9       -0.02046  -0.00007  -0.00031  -0.06751  -0.06864  -0.08910
   D10        3.07621   0.00000  -0.00028  -0.06224  -0.06326   3.01295
   D11        3.09385  -0.00018  -0.00001  -0.04065  -0.04106   3.05278
   D12        0.99603   0.00000  -0.00012  -0.03516  -0.03572   0.96031
   D13       -1.14259   0.00015  -0.00011  -0.03129  -0.03180  -1.17440
   D14        0.93790  -0.00002   0.00007  -0.02571  -0.02519   0.91271
   D15       -1.15992   0.00017  -0.00004  -0.02022  -0.01984  -1.17976
   D16        2.98464   0.00031  -0.00003  -0.01635  -0.01593   2.96872
   D17       -1.14399  -0.00027   0.00004  -0.03063  -0.03059  -1.17458
   D18        3.04138  -0.00008  -0.00006  -0.02514  -0.02525   3.01613
   D19        0.90276   0.00006  -0.00005  -0.02126  -0.02133   0.88143
   D20       -1.60757  -0.00001  -0.00031  -0.09616  -0.09624  -1.70382
   D21        2.64079   0.00010  -0.00035  -0.08946  -0.09018   2.55061
   D22        0.50260  -0.00006  -0.00043  -0.12052  -0.12132   0.38127
   D23        0.62330  -0.00027  -0.00025  -0.11913  -0.11901   0.50429
   D24       -1.41152  -0.00016  -0.00029  -0.11243  -0.11295  -1.52447
   D25        2.73347  -0.00032  -0.00037  -0.14349  -0.14409   2.58938
   D26        2.73068   0.00004  -0.00047  -0.11678  -0.11682   2.61386
   D27        0.69586   0.00015  -0.00051  -0.11009  -0.11076   0.58510
   D28       -1.44234  -0.00001  -0.00059  -0.14114  -0.14190  -1.58424
   D29       -0.42519   0.00000   0.00017   0.07493   0.07553  -0.34966
   D30        1.28918   0.00003   0.00004   0.05344   0.05392   1.34310
   D31        3.10147  -0.00014  -0.00001   0.03443   0.03435   3.13582
   D32       -1.60468   0.00020  -0.00028  -0.00930  -0.00820  -1.61288
   D33        1.69089  -0.00027   0.00031   0.06571   0.06566   1.75655
   D34       -2.87792  -0.00024   0.00018   0.04422   0.04404  -2.83388
   D35       -1.06563  -0.00041   0.00012   0.02522   0.02448  -1.04116
   D36        0.51140  -0.00007  -0.00014  -0.01852  -0.01807   0.49333
   D37       -2.54369   0.00003   0.00003   0.04919   0.04938  -2.49431
   D38       -0.82932   0.00006  -0.00009   0.02770   0.02776  -0.80156
   D39        0.98297  -0.00011  -0.00015   0.00869   0.00820   0.99116
   D40        2.56000   0.00023  -0.00042  -0.03504  -0.03435   2.52565
   D41        0.25633  -0.00001   0.00004  -0.00797  -0.00754   0.24878
   D42       -1.44285  -0.00008  -0.00022  -0.06091  -0.06117  -1.50402
   D43        1.85434   0.00019  -0.00016  -0.04127  -0.04197   1.81237
   D44        3.06959  -0.00014  -0.00026  -0.08189  -0.08298   2.98661
   D45        3.05114  -0.00012  -0.00017  -0.07126  -0.07180   2.97934
   D46        0.92685   0.00019  -0.00033  -0.07371  -0.07446   0.85238
   D47       -1.10403   0.00000  -0.00025  -0.07267  -0.07319  -1.17722
   D48        1.51797  -0.00036  -0.00007  -0.04752  -0.04714   1.47083
   D49       -0.60632  -0.00005  -0.00023  -0.04996  -0.04981  -0.65613
   D50       -2.63720  -0.00024  -0.00015  -0.04892  -0.04853  -2.68573
   D51       -1.46672  -0.00010  -0.00001  -0.02822  -0.02829  -1.49501
   D52        2.69218   0.00021  -0.00017  -0.03067  -0.03095   2.66122
   D53        0.66129   0.00002  -0.00009  -0.02963  -0.02968   0.63162
   D54        0.27016   0.00005   0.00009  -0.00243  -0.00252   0.26765
   D55       -1.85412   0.00036  -0.00008  -0.00487  -0.00518  -1.85931
   D56        2.39818   0.00017   0.00001  -0.00383  -0.00391   2.39427
   D57       -1.80052  -0.00033   0.00024   0.05864   0.05778  -1.74274
   D58       -2.94786  -0.00017  -0.00022  -0.01883  -0.01875  -2.96662
   D59        1.59058  -0.00015  -0.00009  -0.00542  -0.00562   1.58496
   D60       -0.16549   0.00001  -0.00004   0.02396   0.02416  -0.14132
   D61       -0.76870   0.00011   0.00003   0.03952   0.03955  -0.72915
   D62       -2.97662   0.00014  -0.00001   0.04145   0.04139  -2.93524
   D63        1.30902   0.00008   0.00006   0.04223   0.04231   1.35133
   D64        2.41354   0.00006   0.00007   0.03514   0.03523   2.44876
   D65        0.20561   0.00010   0.00003   0.03707   0.03707   0.24268
   D66       -1.79193   0.00004   0.00009   0.03784   0.03800  -1.75393
   D67       -3.08173  -0.00007   0.00005  -0.01278  -0.01271  -3.09443
   D68        0.01912  -0.00003   0.00001  -0.00843  -0.00844   0.01068
   D69        0.01947  -0.00004  -0.00001  -0.04203  -0.04213  -0.02266
   D70       -3.07847  -0.00008   0.00003  -0.04676  -0.04678  -3.12525
   D71       -1.08834   0.00004  -0.00002   0.00005   0.00023  -1.08812
   D72        3.10181   0.00000   0.00001   0.00030   0.00052   3.10232
   D73        1.01924  -0.00002   0.00001  -0.00006   0.00015   1.01939
   D74        1.06424   0.00000  -0.00002  -0.00111  -0.00132   1.06292
   D75       -1.02880  -0.00004   0.00002  -0.00086  -0.00104  -1.02983
   D76       -3.11136  -0.00005   0.00001  -0.00122  -0.00140  -3.11276
   D77       -3.11788   0.00003  -0.00005  -0.00179  -0.00185  -3.11973
   D78        1.07227  -0.00001  -0.00002  -0.00154  -0.00156   1.07070
   D79       -1.01030  -0.00003  -0.00002  -0.00190  -0.00193  -1.01223
   D80       -0.31479  -0.00006  -0.00009  -0.01505  -0.01513  -0.32993
   D81        1.80207  -0.00005  -0.00007  -0.00819  -0.00816   1.79391
   D82       -2.44664  -0.00023   0.00004  -0.00861  -0.00864  -2.45528
   D83       -2.52356   0.00020  -0.00019  -0.01587  -0.01609  -2.53965
   D84       -0.40670   0.00021  -0.00017  -0.00902  -0.00911  -0.41581
   D85        1.62778   0.00002  -0.00006  -0.00943  -0.00960   1.61818
   D86        1.64414   0.00013  -0.00016  -0.01608  -0.01632   1.62782
   D87       -2.52219   0.00013  -0.00014  -0.00923  -0.00934  -2.53153
   D88       -0.48771  -0.00005  -0.00003  -0.00965  -0.00983  -0.49754
         Item               Value     Threshold  Converged?
 Maximum Force            0.002245     0.000450     NO 
 RMS     Force            0.000288     0.000300     YES
 Maximum Displacement     0.492384     0.001800     NO 
 RMS     Displacement     0.130539     0.001200     NO 
 Predicted change in Energy=-4.612204D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 18:43:52 2021, MaxMem=  4294967296 cpu:        58.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.737943   -0.437160   -0.908780
      2          6           0        2.905042    0.277969    0.418453
      3          6           0        3.996797    1.344622    0.424269
      4          1           0        3.974533    1.853870    1.380978
      5          1           0        3.839566    2.071637   -0.368105
      6          1           0        4.992922    0.925509    0.319072
      7          7           0        1.589001    0.817256    0.791265
      8          1           0        3.152456   -0.503927    1.133590
      9          1           0        1.525960    1.792256    0.529050
     10          1           0        1.483210    0.791953    1.795471
     11          8           0        3.783912   -0.852183   -1.563887
     12          1           0        4.617926   -0.640099   -1.138385
     13          8           0        1.634274   -0.674559   -1.367609
     14         29           0        0.090525   -0.196699   -0.168184
     15         17           0       -0.016759   -2.247988    1.124473
     16          6           0       -2.383221   -0.189449   -1.405232
     17          6           0       -2.757721    0.439180   -0.086248
     18          6           0       -3.740287    1.592402   -0.214821
     19          1           0       -3.312685    2.405929   -0.794556
     20          1           0       -3.987574    1.961055    0.774668
     21          1           0       -4.652349    1.263293   -0.697897
     22          7           0       -1.507220    0.809960    0.598889
     23          1           0       -3.220403   -0.367678    0.478792
     24          1           0       -1.351881    1.805598    0.516227
     25          1           0       -1.588181    0.617506    1.587050
     26          8           0       -3.366122   -0.355734   -2.237487
     27          1           0       -3.066554   -0.798348   -3.039548
     28          8           0       -1.243828   -0.550971   -1.653208
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516865   0.000000
     3  C    2.556654   1.526339   0.000000
     4  H    3.467127   2.133947   1.084031   0.000000
     5  H    2.792842   2.170081   1.086797   1.767747   0.000000
     6  H    2.906788   2.188247   1.085812   1.739717   1.765234
     7  N    2.404949   1.470301   2.492044   2.667039   2.825359
     8  H    2.085079   1.088116   2.152483   2.509227   3.059532
     9  H    2.916600   2.051138   2.513243   2.593278   2.497141
    10  H    3.224601   2.044986   2.916121   2.739738   3.445442
    11  O    1.302098   2.445266   2.970528   4.003910   3.159385
    12  H    1.904793   2.490093   2.601308   3.602919   2.924498
    13  O    1.218592   2.390017   3.587399   4.407323   3.661135
    14  Cu   2.759552   2.913925   4.240947   4.657280   4.386414
    15  Cl   3.873190   3.926302   5.431921   5.729001   5.979815
    16  C    5.151130   5.613380   6.812127   7.235963   6.701583
    17  C    5.625553   5.687495   6.834029   7.034013   6.802099
    18  C    6.824087   6.803614   7.767386   7.882473   7.596534
    19  H    6.686277   6.682794   7.486015   7.625042   7.172748
    20  H    7.336077   7.104072   8.015794   7.985878   7.910897
    21  H    7.586332   7.702679   8.722017   8.893458   8.536674
    22  N    4.674376   4.447880   5.532681   5.634806   5.578085
    23  H    6.118176   6.159674   7.417744   7.583952   7.517357
    24  H    4.877220   4.523783   5.369294   5.396371   5.272945
    25  H    5.104590   4.655100   5.750890   5.702179   5.949585
    26  O    6.247536   6.839818   8.011787   8.477079   7.829985
    27  H    6.193773   6.983996   8.153605   8.726524   7.941532
    28  O    4.052361   4.710844   5.947548   6.497756   5.862632
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438221   0.000000
     8  H    2.468611   2.075356   0.000000
     9  H    3.579828   1.011611   2.878093   0.000000
    10  H    3.809943   1.010080   2.214447   1.614391   0.000000
    11  O    2.857872   3.626486   2.792203   4.058545   4.391093
    12  H    2.171620   3.875799   2.707031   4.272815   4.526006
    13  O    4.084804   2.624557   2.930868   3.113555   3.489779
    14  Cu   5.052748   2.047945   3.341321   2.550010   2.602488
    15  Cl   5.984702   3.476379   3.617424   4.365557   3.455631
    16  C    7.656620   4.649365   6.098215   4.790647   5.114385
    17  C    7.776455   4.450501   6.107998   4.534239   4.653043
    18  C    8.774891   5.478537   7.329577   5.322277   5.653928
    19  H    8.509695   5.391218   7.347316   5.053811   5.684519
    20  H    9.051477   5.692692   7.562076   5.521583   5.686679
    21  H    9.704616   6.432029   8.209287   6.321131   6.639588
    22  N    6.507188   3.102201   4.870810   3.189039   3.220995
    23  H    8.316042   4.963071   6.407859   5.214960   5.020196
    24  H    6.408584   3.114684   5.099421   2.877901   3.271343
    25  H    6.709213   3.281411   4.892532   3.492460   3.083393
    26  O    8.834659   5.924736   7.340162   6.016648   6.410769
    27  H    8.899841   6.241755   7.495189   6.366892   6.826919
    28  O    6.705739   3.984020   5.205360   4.233756   4.597126
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960006   0.000000
    13  O    2.165876   2.992643   0.000000
    14  Cu   4.002343   4.651371   2.012494   0.000000
    15  Cl   4.860108   5.402420   3.378175   2.426985   0.000000
    16  C    6.204668   7.020708   4.046852   2.765820   4.029532
    17  C    6.829640   7.528080   4.708706   2.919513   4.024871
    18  C    8.025555   8.700388   5.945917   4.228259   5.514250
    19  H    7.846582   8.502417   5.855783   4.329879   6.017038
    20  H    8.589479   9.191322   6.568180   4.709116   5.797049
    21  H    8.740461   9.473907   6.612519   4.990694   6.094163
    22  N    5.952848   6.529794   3.992480   2.038272   3.442202
    23  H    7.312162   8.008051   5.203005   3.377878   3.770385
    24  H    6.145490   6.660163   4.314759   2.560889   4.310925
    25  H    6.399044   6.893861   4.558909   2.561607   3.300666
    26  O    7.198832   8.064361   5.085499   4.031838   5.108976
    27  H    7.007807   7.917746   4.990841   4.309741   5.361136
    28  O    5.037546   5.884993   2.894877   2.027635   3.478660
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508357   0.000000
    18  C    2.536474   1.520489   0.000000
    19  H    2.823618   2.162820   1.086629   0.000000
    20  H    3.456962   2.137715   1.084502   1.765177   0.000000
    21  H    2.785628   2.154737   1.083297   1.763422   1.759899
    22  N    2.404723   1.473310   2.502184   2.783614   2.740087
    23  H    2.069344   1.088285   2.143196   3.053330   2.469634
    24  H    2.955652   2.050966   2.506863   2.433783   2.652892
    25  H    3.199534   2.049281   2.971316   3.441572   2.867434
    26  O    1.298613   2.372734   2.833092   3.116359   3.850558
    27  H    1.873150   3.216960   3.761473   3.920199   4.796960
    28  O    1.220821   2.393247   3.591004   3.709543   4.442184
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.432054   0.000000
    23  H    2.468832   2.082366   0.000000
    24  H    3.558269   1.011068   2.866340   0.000000
    25  H    3.876487   1.009978   2.205215   1.616806   0.000000
    26  O    2.577977   3.585999   2.720211   4.038746   4.328436
    27  H    3.499777   4.272751   3.547938   4.729078   5.059213
    28  O    3.977711   2.644512   2.913051   3.204925   3.461674
                   26         27         28
    26  O    0.000000
    27  H    0.963820   0.000000
    28  O    2.209894   2.303360   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.04D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.561165    0.553014    0.709579
      2          6           0        2.821215   -0.681678   -0.132317
      3          6           0        3.859678   -1.634435    0.453822
      4          1           0        3.905483   -2.519234   -0.170801
      5          1           0        3.595543   -1.928424    1.466211
      6          1           0        4.859109   -1.210158    0.464440
      7          7           0        1.523638   -1.334365   -0.360523
      8          1           0        3.170166   -0.303728   -1.091161
      9          1           0        1.392359   -2.087822    0.301615
     10          1           0        1.514846   -1.763139   -1.275038
     11          8           0        3.557805    1.220794    1.215778
     12          1           0        4.418080    0.842329    1.020066
     13          8           0        1.430697    0.968368    0.895295
     14         29           0       -0.012146   -0.001355   -0.118595
     15         17           0        0.095766    1.250346   -2.195095
     16          6           0       -2.589932    0.541469    0.724091
     17          6           0       -2.865396   -0.613638   -0.205958
     18          6           0       -3.906432   -1.588734    0.320653
     19          1           0       -3.572666   -2.054023    1.244162
     20          1           0       -4.074996   -2.363230   -0.419540
     21          1           0       -4.844541   -1.080056    0.507018
     22          7           0       -1.573414   -1.249439   -0.517696
     23          1           0       -3.235743   -0.147797   -1.117111
     24          1           0       -1.471408   -2.101427    0.017066
     25          1           0       -1.551542   -1.521604   -1.490066
     26          8           0       -3.638919    1.061350    1.286003
     27          1           0       -3.397265    1.817863    1.832118
     28          8           0       -1.464153    0.978802    0.902322
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8771552      0.2954603      0.2927740
 Leave Link  202 at Thu Jul  1 18:43:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.4517897257 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2208
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.97D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       7.61%
 GePol: Cavity surface area                          =    300.399 Ang**2
 GePol: Cavity volume                                =    307.039 Ang**3
 Leave Link  301 at Thu Jul  1 18:43:52 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.72D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 18:43:52 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 18:43:53 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.989629   -0.143600   -0.002641    0.002356 Ang= -16.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04996845959    
 Leave Link  401 at Thu Jul  1 18:43:56 2021, MaxMem=  4294967296 cpu:        50.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14625792.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2194.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.93D-15 for   1776    328.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2194.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.27D-11 for   1909   1109.
 E= -2747.55249933597    
 DIIS: error= 3.90D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55249933597     IErMin= 1 ErrMin= 3.90D-03
 ErrMax= 3.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.90D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.50D-03 MaxDP=5.19D-01              OVMax= 3.69D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.06D-03    CP:  9.73D-01
 E= -2747.58786895645     Delta-E=       -0.035369620487 Rises=F Damp=F
 DIIS: error= 8.53D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58786895645     IErMin= 2 ErrMin= 8.53D-04
 ErrMax= 8.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 1.16D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.53D-03
 Coeff-Com: -0.958D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.950D-01 0.109D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.53D-04 MaxDP=7.18D-02 DE=-3.54D-02 OVMax= 1.07D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.35D-04    CP:  9.75D-01  1.12D+00
 E= -2747.58922937255     Delta-E=       -0.001360416097 Rises=F Damp=F
 DIIS: error= 3.84D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58922937255     IErMin= 3 ErrMin= 3.84D-04
 ErrMax= 3.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-04 BMatP= 2.71D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03
 Coeff-Com: -0.453D-01 0.380D+00 0.665D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.451D-01 0.379D+00 0.666D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.15D-04 MaxDP=3.64D-02 DE=-1.36D-03 OVMax= 3.98D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  9.72D-01  1.11D+00  7.72D-01
 E= -2747.58937445218     Delta-E=       -0.000145079632 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58937445218     IErMin= 4 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 7.77D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com:  0.148D-03-0.712D-01 0.328D+00 0.744D+00
 Coeff-En:   0.000D+00 0.000D+00 0.392D-01 0.961D+00
 Coeff:      0.147D-03-0.711D-01 0.327D+00 0.744D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=1.94D-02 DE=-1.45D-04 OVMax= 2.05D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.18D-05    CP:  9.74D-01  1.12D+00  9.03D-01  8.83D-01
 E= -2747.58942943403     Delta-E=       -0.000054981850 Rises=F Damp=F
 DIIS: error= 8.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58942943403     IErMin= 5 ErrMin= 8.96D-05
 ErrMax= 8.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 2.13D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-02-0.447D-01 0.966D-01 0.284D+00 0.662D+00
 Coeff:      0.202D-02-0.447D-01 0.966D-01 0.284D+00 0.662D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.49D-05 MaxDP=5.90D-03 DE=-5.50D-05 OVMax= 1.23D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.24D-05    CP:  9.73D-01  1.12D+00  9.17D-01  9.34D-01  9.50D-01
 E= -2747.58943812078     Delta-E=       -0.000008686745 Rises=F Damp=F
 DIIS: error= 8.46D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58943812078     IErMin= 6 ErrMin= 8.46D-05
 ErrMax= 8.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-06 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-03 0.248D-02-0.486D-01-0.886D-01 0.224D+00 0.910D+00
 Coeff:      0.623D-03 0.248D-02-0.486D-01-0.886D-01 0.224D+00 0.910D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.67D-05 MaxDP=3.73D-03 DE=-8.69D-06 OVMax= 1.79D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.87D-05    CP:  9.73D-01  1.12D+00  9.24D-01  9.51D-01  1.36D+00
                    CP:  1.44D+00
 E= -2747.58944738099     Delta-E=       -0.000009260217 Rises=F Damp=F
 DIIS: error= 7.88D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58944738099     IErMin= 7 ErrMin= 7.88D-05
 ErrMax= 7.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-06 BMatP= 6.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.521D-03 0.160D-01-0.445D-01-0.118D+00-0.163D+00 0.214D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.521D-03 0.160D-01-0.445D-01-0.118D+00-0.163D+00 0.214D+00
 Coeff:      0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=4.20D-03 DE=-9.26D-06 OVMax= 2.24D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.73D-01  1.12D+00  9.19D-01  1.01D+00  1.67D+00
                    CP:  2.24D+00  1.60D+00
 E= -2747.58945719112     Delta-E=       -0.000009810125 Rises=F Damp=F
 DIIS: error= 7.03D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58945719112     IErMin= 8 ErrMin= 7.03D-05
 ErrMax= 7.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 4.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-03 0.606D-02 0.146D-01 0.986D-02-0.229D+00-0.581D+00
 Coeff-Com:  0.500D+00 0.128D+01
 Coeff:     -0.715D-03 0.606D-02 0.146D-01 0.986D-02-0.229D+00-0.581D+00
 Coeff:      0.500D+00 0.128D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.02D-05 MaxDP=6.22D-03 DE=-9.81D-06 OVMax= 3.38D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.73D-01  1.12D+00  9.24D-01  1.04D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00
 E= -2747.58946967734     Delta-E=       -0.000012486220 Rises=F Damp=F
 DIIS: error= 5.77D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58946967734     IErMin= 9 ErrMin= 5.77D-05
 ErrMax= 5.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 3.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-03-0.257D-01 0.916D-01 0.223D+00 0.141D+00-0.862D+00
 Coeff-Com: -0.163D+01 0.970D+00 0.210D+01
 Coeff:      0.472D-03-0.257D-01 0.916D-01 0.223D+00 0.141D+00-0.862D+00
 Coeff:     -0.163D+01 0.970D+00 0.210D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.57D-02 DE=-1.25D-05 OVMax= 8.76D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.73D-01  1.11D+00  9.23D-01  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58949010351     Delta-E=       -0.000020426167 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58949010351     IErMin=10 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-03-0.169D-01 0.395D-01 0.112D+00 0.211D+00-0.148D+00
 Coeff-Com: -0.113D+01-0.195D+00 0.111D+01 0.101D+01
 Coeff:      0.621D-03-0.169D-01 0.395D-01 0.112D+00 0.211D+00-0.148D+00
 Coeff:     -0.113D+01-0.195D+00 0.111D+01 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.50D-05 MaxDP=9.29D-03 DE=-2.04D-05 OVMax= 5.22D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.30D-05    CP:  9.73D-01  1.11D+00  9.25D-01  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2747.58949455629     Delta-E=       -0.000004452781 Rises=F Damp=F
 DIIS: error= 4.97D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58949455629     IErMin=11 ErrMin= 4.97D-06
 ErrMax= 4.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 6.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-04 0.249D-03-0.633D-02-0.115D-01 0.302D-01 0.106D+00
 Coeff-Com:  0.270D-01-0.231D+00-0.911D-01 0.229D+00 0.948D+00
 Coeff:      0.776D-04 0.249D-03-0.633D-02-0.115D-01 0.302D-01 0.106D+00
 Coeff:      0.270D-01-0.231D+00-0.911D-01 0.229D+00 0.948D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=1.97D-03 DE=-4.45D-06 OVMax= 1.03D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.46D-06    CP:  9.73D-01  1.11D+00  9.23D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.20D+00
 E= -2747.58949477513     Delta-E=       -0.000000218841 Rises=F Damp=F
 DIIS: error= 3.23D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58949477513     IErMin=12 ErrMin= 3.23D-06
 ErrMax= 3.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 7.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.539D-04 0.194D-02-0.558D-02-0.150D-01-0.144D-01 0.305D-01
 Coeff-Com:  0.144D+00-0.585D-01-0.116D+00-0.761D-01 0.221D+00 0.888D+00
 Coeff:     -0.539D-04 0.194D-02-0.558D-02-0.150D-01-0.144D-01 0.305D-01
 Coeff:      0.144D+00-0.585D-01-0.116D+00-0.761D-01 0.221D+00 0.888D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=8.85D-04 DE=-2.19D-07 OVMax= 2.14D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.73D-01  1.11D+00  9.23D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.27D+00  1.49D+00
 E= -2747.58949479583     Delta-E=       -0.000000020706 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58949479583     IErMin=13 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.213D-04 0.894D-03 0.980D-03-0.344D-02-0.212D-01
 Coeff-Com:  0.151D-01 0.663D-02 0.297D-01-0.498D-01-0.127D+00 0.279D+00
 Coeff-Com:  0.868D+00
 Coeff:     -0.127D-04 0.213D-04 0.894D-03 0.980D-03-0.344D-02-0.212D-01
 Coeff:      0.151D-01 0.663D-02 0.297D-01-0.498D-01-0.127D+00 0.279D+00
 Coeff:      0.868D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=3.79D-04 DE=-2.07D-08 OVMax= 7.75D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.74D-07    CP:  9.73D-01  1.11D+00  9.23D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.29D+00  1.65D+00  1.40D+00
 E= -2747.58949480439     Delta-E=       -0.000000008557 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58949480439     IErMin=14 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 7.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-04-0.401D-03 0.108D-02 0.291D-02 0.337D-02-0.472D-02
 Coeff-Com: -0.281D-01 0.607D-02 0.249D-01 0.182D-01-0.365D-01-0.199D+00
 Coeff-Com: -0.573D-01 0.127D+01
 Coeff:      0.119D-04-0.401D-03 0.108D-02 0.291D-02 0.337D-02-0.472D-02
 Coeff:     -0.281D-01 0.607D-02 0.249D-01 0.182D-01-0.365D-01-0.199D+00
 Coeff:     -0.573D-01 0.127D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=2.12D-04 DE=-8.56D-09 OVMax= 6.03D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.41D-07    CP:  9.73D-01  1.11D+00  9.22D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.29D+00  1.72D+00  1.77D+00  1.89D+00
 E= -2747.58949481269     Delta-E=       -0.000000008298 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58949481269     IErMin=15 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 3.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.693D-05 0.181D-04-0.674D-03-0.792D-03 0.168D-02 0.156D-01
 Coeff-Com: -0.994D-02-0.110D-02-0.230D-01 0.334D-01 0.760D-01-0.268D+00
 Coeff-Com: -0.657D+00 0.495D+00 0.134D+01
 Coeff:      0.693D-05 0.181D-04-0.674D-03-0.792D-03 0.168D-02 0.156D-01
 Coeff:     -0.994D-02-0.110D-02-0.230D-01 0.334D-01 0.760D-01-0.268D+00
 Coeff:     -0.657D+00 0.495D+00 0.134D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.00D-04 DE=-8.30D-09 OVMax= 8.31D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  9.73D-01  1.11D+00  9.21D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.30D+00  1.78D+00  2.13D+00  2.98D+00  2.27D+00
 E= -2747.58949482232     Delta-E=       -0.000000009635 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58949482232     IErMin=16 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 2.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.509D-03-0.179D-02-0.401D-02-0.322D-02 0.162D-01
 Coeff-Com:  0.261D-01-0.550D-02-0.465D-01 0.168D-02 0.928D-01 0.362D-01
 Coeff-Com: -0.394D+00-0.114D+01 0.886D+00 0.153D+01
 Coeff:     -0.103D-04 0.509D-03-0.179D-02-0.401D-02-0.322D-02 0.162D-01
 Coeff:      0.261D-01-0.550D-02-0.465D-01 0.168D-02 0.928D-01 0.362D-01
 Coeff:     -0.394D+00-0.114D+01 0.886D+00 0.153D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=3.36D-04 DE=-9.64D-09 OVMax= 1.39D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.73D-01  1.11D+00  9.19D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.30D+00  1.80D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  2.32D+00
 E= -2747.58949483198     Delta-E=       -0.000000009654 Rises=F Damp=F
 DIIS: error= 8.08D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58949483198     IErMin=17 ErrMin= 8.08D-07
 ErrMax= 8.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 1.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.479D-05 0.121D-03-0.240D-03-0.740D-03-0.148D-02-0.110D-02
 Coeff-Com:  0.885D-02 0.171D-03-0.489D-02-0.104D-01-0.262D-02 0.132D+00
 Coeff-Com:  0.192D+00-0.485D+00-0.392D+00 0.363D+00 0.120D+01
 Coeff:     -0.479D-05 0.121D-03-0.240D-03-0.740D-03-0.148D-02-0.110D-02
 Coeff:      0.885D-02 0.171D-03-0.489D-02-0.104D-01-0.262D-02 0.132D+00
 Coeff:      0.192D+00-0.485D+00-0.392D+00 0.363D+00 0.120D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=2.20D-04 DE=-9.65D-09 OVMax= 7.18D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.66D-07    CP:  9.73D-01  1.11D+00  9.18D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.29D+00  1.73D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.60D+00
 E= -2747.58949483410     Delta-E=       -0.000000002125 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58949483410     IErMin=18 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 4.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-05-0.947D-04 0.370D-03 0.821D-03 0.258D-03-0.360D-02
 Coeff-Com: -0.563D-02 0.396D-02 0.792D-02-0.230D-02-0.245D-01 0.305D-01
 Coeff-Com:  0.163D+00 0.169D+00-0.355D+00-0.314D+00 0.339D+00 0.990D+00
 Coeff:      0.132D-05-0.947D-04 0.370D-03 0.821D-03 0.258D-03-0.360D-02
 Coeff:     -0.563D-02 0.396D-02 0.792D-02-0.230D-02-0.245D-01 0.305D-01
 Coeff:      0.163D+00 0.169D+00-0.355D+00-0.314D+00 0.339D+00 0.990D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.85D-07 MaxDP=1.28D-04 DE=-2.12D-09 OVMax= 2.20D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  9.73D-01  1.11D+00  9.18D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.29D+00  1.69D+00  2.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00  1.64D+00
 E= -2747.58949483419     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 6.28D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58949483419     IErMin=19 ErrMin= 6.28D-08
 ErrMax= 6.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-05-0.427D-04 0.125D-03 0.333D-03 0.286D-03-0.417D-03
 Coeff-Com: -0.349D-02 0.192D-02 0.193D-02 0.186D-02-0.508D-02-0.260D-01
 Coeff-Com: -0.137D-01 0.131D+00 0.211D-01-0.119D+00-0.198D+00 0.164D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.107D-05-0.427D-04 0.125D-03 0.333D-03 0.286D-03-0.417D-03
 Coeff:     -0.349D-02 0.192D-02 0.193D-02 0.186D-02-0.508D-02-0.260D-01
 Coeff:     -0.137D-01 0.131D+00 0.211D-01-0.119D+00-0.198D+00 0.164D+00
 Coeff:      0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=2.78D-05 DE=-8.55D-11 OVMax= 5.92D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.02D-08    CP:  9.73D-01  1.11D+00  9.18D-01  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.29D+00  1.68D+00  2.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00  1.80D+00  1.25D+00
 E= -2747.58949483420     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 2.81D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58949483420     IErMin=20 ErrMin= 2.81D-08
 ErrMax= 2.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-06-0.237D-06-0.132D-04-0.111D-04 0.714D-04 0.378D-03
 Coeff-Com: -0.300D-03-0.120D-04-0.434D-03 0.977D-03 0.206D-02-0.160D-01
 Coeff-Com: -0.339D-01 0.212D-01 0.706D-01 0.110D-01-0.136D+00-0.110D+00
 Coeff-Com:  0.395D+00 0.796D+00
 Coeff:      0.203D-06-0.237D-06-0.132D-04-0.111D-04 0.714D-04 0.378D-03
 Coeff:     -0.300D-03-0.120D-04-0.434D-03 0.977D-03 0.206D-02-0.160D-01
 Coeff:     -0.339D-01 0.212D-01 0.706D-01 0.110D-01-0.136D+00-0.110D+00
 Coeff:      0.395D+00 0.796D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=4.60D-06 DE=-1.64D-11 OVMax= 1.17D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58949483446     Delta-E=       -0.000000000256 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58949483446     IErMin=20 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 5.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D-05-0.293D-04-0.812D-04-0.170D-04 0.296D-04 0.104D-02
 Coeff-Com: -0.100D-02-0.919D-04-0.532D-03 0.164D-02 0.836D-02 0.521D-02
 Coeff-Com: -0.418D-01-0.871D-02 0.355D-01 0.711D-01-0.489D-01-0.366D+00
 Coeff-Com: -0.313D-02 0.135D+01
 Coeff:      0.835D-05-0.293D-04-0.812D-04-0.170D-04 0.296D-04 0.104D-02
 Coeff:     -0.100D-02-0.919D-04-0.532D-03 0.164D-02 0.836D-02 0.521D-02
 Coeff:     -0.418D-01-0.871D-02 0.355D-01 0.711D-01-0.489D-01-0.366D+00
 Coeff:     -0.313D-02 0.135D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.56D-08 MaxDP=1.42D-05 DE=-2.56D-10 OVMax= 1.11D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.31D-08    CP:  1.00D+00
 E= -2747.58949483442     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58949483446     IErMin=20 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05 0.316D-06-0.133D-04-0.601D-04 0.561D-04-0.200D-04
 Coeff-Com:  0.863D-04-0.187D-03-0.428D-03 0.365D-02 0.729D-02-0.429D-02
 Coeff-Com: -0.148D-01-0.351D-02 0.288D-01 0.241D-01-0.876D-01-0.171D+00
 Coeff-Com:  0.165D-03 0.122D+01
 Coeff:      0.165D-05 0.316D-06-0.133D-04-0.601D-04 0.561D-04-0.200D-04
 Coeff:      0.863D-04-0.187D-03-0.428D-03 0.365D-02 0.729D-02-0.429D-02
 Coeff:     -0.148D-01-0.351D-02 0.288D-01 0.241D-01-0.876D-01-0.171D+00
 Coeff:      0.165D-03 0.122D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.86D-06 DE= 4.27D-11 OVMax= 7.47D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.10D+00
 E= -2747.58949483441     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58949483446     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 3.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-05-0.159D-04 0.332D-04-0.119D-03 0.213D-03-0.108D-03
 Coeff-Com:  0.475D-04-0.299D-03-0.924D-03-0.366D-04 0.739D-02-0.324D-03
 Coeff-Com: -0.744D-02-0.103D-01 0.141D-01 0.616D-01-0.370D-01-0.303D+00
 Coeff-Com:  0.295D+00 0.981D+00
 Coeff:      0.244D-05-0.159D-04 0.332D-04-0.119D-03 0.213D-03-0.108D-03
 Coeff:      0.475D-04-0.299D-03-0.924D-03-0.366D-04 0.739D-02-0.324D-03
 Coeff:     -0.744D-02-0.103D-01 0.141D-01 0.616D-01-0.370D-01-0.303D+00
 Coeff:      0.295D+00 0.981D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.91D-06 DE= 1.27D-11 OVMax= 5.07D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.42D-09    CP:  1.00D+00  1.02D+00  1.44D+00
 E= -2747.58949483435     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58949483446     IErMin=20 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 1.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-05 0.185D-04-0.264D-04 0.293D-04-0.352D-04 0.747D-04
 Coeff-Com:  0.144D-03-0.185D-02-0.333D-02 0.307D-02 0.692D-02 0.682D-03
 Coeff-Com: -0.157D-01-0.985D-02 0.525D-01 0.835D-01-0.369D-01-0.622D+00
 Coeff-Com:  0.160D+00 0.138D+01
 Coeff:      0.219D-05 0.185D-04-0.264D-04 0.293D-04-0.352D-04 0.747D-04
 Coeff:      0.144D-03-0.185D-02-0.333D-02 0.307D-02 0.692D-02 0.682D-03
 Coeff:     -0.157D-01-0.985D-02 0.525D-01 0.835D-01-0.369D-01-0.622D+00
 Coeff:      0.160D+00 0.138D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.35D-06 DE= 5.09D-11 OVMax= 6.88D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.33D-09    CP:  1.00D+00  9.50D-01  1.69D+00  2.14D+00
 E= -2747.58949483442     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 9.85D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58949483446     IErMin=20 ErrMin= 9.85D-09
 ErrMax= 9.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-14 BMatP= 1.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04 0.723D-04-0.810D-04 0.192D-04-0.289D-05 0.238D-03
 Coeff-Com: -0.287D-04-0.113D-02-0.353D-02 0.221D-02 0.427D-02 0.278D-02
 Coeff-Com: -0.798D-02-0.213D-01 0.239D-01 0.136D+00-0.157D+00-0.573D+00
 Coeff-Com: -0.948D-01 0.169D+01
 Coeff:     -0.220D-04 0.723D-04-0.810D-04 0.192D-04-0.289D-05 0.238D-03
 Coeff:     -0.287D-04-0.113D-02-0.353D-02 0.221D-02 0.427D-02 0.278D-02
 Coeff:     -0.798D-02-0.213D-01 0.239D-01 0.136D+00-0.157D+00-0.573D+00
 Coeff:     -0.948D-01 0.169D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.25D-09 MaxDP=1.02D-06 DE=-6.46D-11 OVMax= 8.48D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.47D-09    CP:  1.00D+00  1.02D+00  1.76D+00  3.00D+00  2.08D+00
 E= -2747.58949483449     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 6.42D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58949483449     IErMin=20 ErrMin= 6.42D-09
 ErrMax= 6.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 7.48D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.12D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.18D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.32D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.35D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.267D-04 0.618D-03 0.108D-02-0.139D-02-0.228D-02-0.194D-03
 Coeff-Com:  0.713D-02 0.273D-02-0.292D-01-0.331D-01 0.699D-01 0.294D+00
 Coeff-Com: -0.419D+00-0.936D+00 0.899D+00 0.115D+01
 Coeff:     -0.267D-04 0.618D-03 0.108D-02-0.139D-02-0.228D-02-0.194D-03
 Coeff:      0.713D-02 0.273D-02-0.292D-01-0.331D-01 0.699D-01 0.294D+00
 Coeff:     -0.419D+00-0.936D+00 0.899D+00 0.115D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.74D-09 MaxDP=4.71D-07 DE=-6.91D-11 OVMax= 8.17D-07

 Error on total polarization charges =  0.01499
 SCF Done:  E(UBHandHLYP) =  -2747.58949483     A.U. after   26 cycles
            NFock= 26  Conv=0.57D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739184540769D+03 PE=-9.636149743587D+03 EE= 2.584923918257D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 18:47:43 2021, MaxMem=  4294967296 cpu:      3602.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13769596D+03


 **** Warning!!: The largest beta MO coefficient is  0.13840638D+03

 Leave Link  801 at Thu Jul  1 18:47:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 18:47:45 2021, MaxMem=  4294967296 cpu:        23.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 18:47:45 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     285
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 18:52:06 2021, MaxMem=  4294967296 cpu:      4089.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.85D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 6.79D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 5.51D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-03 5.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-05 7.60D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-07 4.40D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-09 3.72D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.05D-11 2.56D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.60D-13 2.35D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-15 2.76D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-15 4.50D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.29D-14 1.37D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 19:10:25 2021, MaxMem=  4294967296 cpu:     17484.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     285
 Leave Link  701 at Thu Jul  1 19:10:34 2021, MaxMem=  4294967296 cpu:       136.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 19:10:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 19:14:01 2021, MaxMem=  4294967296 cpu:      3304.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.84113461D-01-5.09676988D+00 2.32697641D+00
 Polarizability= 1.82683416D+02-1.22096567D-02 1.46460641D+02
                -5.37046196D-01 4.10261377D+00 1.39209491D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001389481   -0.000424012    0.000605050
      2        6           0.000827002    0.000740527   -0.000016974
      3        6           0.000214136   -0.000513213   -0.000818862
      4        1          -0.000085960    0.000461326   -0.000011870
      5        1          -0.000009496   -0.000049466    0.001008216
      6        1          -0.000842983   -0.001139230   -0.000641782
      7        7          -0.000705368    0.000413358    0.000931083
      8        1           0.000202070   -0.000159098    0.000022076
      9        1           0.001255457    0.000374070   -0.000208610
     10        1          -0.000044348   -0.000550465   -0.000375832
     11        8           0.000707541    0.000498712    0.000714303
     12        1           0.000004069    0.000483449   -0.000318118
     13        8          -0.001618755   -0.000340391   -0.000776075
     14       29          -0.000235693    0.000058944    0.000174152
     15       17          -0.000203989    0.000278261   -0.000174279
     16        6          -0.000730002    0.000530109    0.000084469
     17        6          -0.000124686   -0.000264509    0.000144976
     18        6          -0.000158299    0.000237550   -0.000122936
     19        1          -0.000244151   -0.000282834    0.000024627
     20        1          -0.000084823    0.000002826   -0.000026775
     21        1           0.000019715    0.000048452   -0.000033458
     22        7          -0.000238913   -0.000587302    0.001108012
     23        1           0.000031523    0.000149016    0.000103273
     24        1          -0.000481843    0.000419273   -0.000186508
     25        1          -0.000053770    0.000360391   -0.000178443
     26        8          -0.000522333   -0.000055009   -0.000154036
     27        1          -0.000096571   -0.000169924    0.000082073
     28        8           0.001830989   -0.000520813   -0.000957750
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001830989 RMS     0.000552709
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 19:14:01 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002106128 RMS     0.000455141
 Search for a local minimum.
 Step number  19 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45514D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0  0  0
     Eigenvalues ---    0.00057   0.00074   0.00195   0.00270   0.00295
     Eigenvalues ---    0.00304   0.00336   0.00529   0.00755   0.01026
     Eigenvalues ---    0.01241   0.01437   0.01586   0.01740   0.02043
     Eigenvalues ---    0.02566   0.02857   0.03146   0.03526   0.03696
     Eigenvalues ---    0.04033   0.04078   0.04282   0.04723   0.04742
     Eigenvalues ---    0.04795   0.04817   0.04910   0.04955   0.04985
     Eigenvalues ---    0.05300   0.05380   0.05705   0.05790   0.06419
     Eigenvalues ---    0.07926   0.08179   0.09037   0.09847   0.12660
     Eigenvalues ---    0.12872   0.13282   0.13435   0.13767   0.15976
     Eigenvalues ---    0.16045   0.16170   0.16850   0.17608   0.17932
     Eigenvalues ---    0.21099   0.21240   0.23897   0.25320   0.29425
     Eigenvalues ---    0.30346   0.31224   0.31676   0.33458   0.33978
     Eigenvalues ---    0.35870   0.35923   0.36004   0.36138   0.36212
     Eigenvalues ---    0.36599   0.36941   0.37194   0.47073   0.47329
     Eigenvalues ---    0.47810   0.47940   0.50991   0.51628   0.55307
     Eigenvalues ---    0.55864   0.81624   0.83279
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18
 RFO step:  Lambda=-1.24749070D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=T DC= -2.62D-04 SmlDif=  1.00D-05
 RMS Error=  0.2500399031D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=T RFO-DIIS coefs:    0.11434    0.88566
 Iteration  1 RMS(Cart)=  0.11249593 RMS(Int)=  0.00378596
 Iteration  2 RMS(Cart)=  0.00719048 RMS(Int)=  0.00040736
 Iteration  3 RMS(Cart)=  0.00001455 RMS(Int)=  0.00040717
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00040717
 ITry= 1 IFail=0 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86646  -0.00092  -0.00134   0.00145  -0.00090   2.86556
    R2        2.46061   0.00006  -0.00041  -0.00127  -0.00168   2.45892
    R3        2.30281   0.00156  -0.00094   0.00336   0.00188   2.30468
    R4        2.88436  -0.00136  -0.00659  -0.00108  -0.00767   2.87669
    R5        2.77847   0.00075  -0.00117   0.00287   0.00143   2.77990
    R6        2.05624   0.00017   0.00120   0.00005   0.00125   2.05749
    R7        2.04852   0.00020   0.00004   0.00024   0.00027   2.04880
    R8        2.05375  -0.00075   0.00022  -0.00193  -0.00172   2.05203
    R9        2.05189  -0.00027   0.00037   0.00024   0.00061   2.05249
   R10        1.91167   0.00034   0.00026   0.00125   0.00151   1.91317
   R11        1.90878  -0.00036   0.00015  -0.00051  -0.00036   1.90841
   R12        3.87005   0.00126  -0.00877   0.01838   0.01034   3.88040
   R13        1.81415  -0.00003   0.00075  -0.00140  -0.00065   1.81350
   R14        3.80306   0.00035   0.02258  -0.01807   0.00505   3.80812
   R15        4.58634  -0.00032   0.00578  -0.00146   0.00431   4.59065
   R16        3.85178   0.00135   0.01310  -0.00751   0.00515   3.85692
   R17        3.83167   0.00025  -0.01760   0.01826   0.00021   3.83188
   R18        2.85038   0.00018  -0.00003   0.00119   0.00180   2.85218
   R19        2.45402   0.00054  -0.00068   0.00171   0.00103   2.45505
   R20        2.30702   0.00139   0.00091   0.00070   0.00183   2.30885
   R21        2.87331   0.00031   0.00056   0.00105   0.00162   2.87493
   R22        2.78415   0.00052  -0.00019   0.00120   0.00140   2.78555
   R23        2.05656  -0.00006  -0.00026  -0.00091  -0.00117   2.05540
   R24        2.05343  -0.00033  -0.00003  -0.00074  -0.00077   2.05266
   R25        2.04941   0.00000  -0.00002  -0.00043  -0.00045   2.04896
   R26        2.04713  -0.00001   0.00011  -0.00008   0.00003   2.04717
   R27        1.91064   0.00036  -0.00018   0.00146   0.00128   1.91192
   R28        1.90858  -0.00024   0.00000  -0.00061  -0.00060   1.90798
   R29        1.82136  -0.00002   0.00007  -0.00012  -0.00005   1.82131
    A1        2.09670  -0.00135   0.00369  -0.00003   0.00372   2.10042
    A2        2.11890   0.00013  -0.00779   0.00048  -0.00742   2.11148
    A3        2.06691   0.00122   0.00392  -0.00028   0.00370   2.07061
    A4        1.99500  -0.00101   0.00993  -0.00639   0.00364   1.99864
    A5        1.87149   0.00022  -0.00515  -0.00037  -0.00538   1.86611
    A6        1.83520   0.00005  -0.01003   0.00192  -0.00816   1.82704
    A7        1.96378   0.00090   0.01588  -0.00059   0.01531   1.97909
    A8        1.91455  -0.00021  -0.00408   0.00229  -0.00185   1.91270
    A9        1.87595   0.00004  -0.00969   0.00384  -0.00587   1.87008
   A10        1.89332   0.00061   0.00574   0.00182   0.00758   1.90091
   A11        1.94038   0.00060   0.00887  -0.00275   0.00612   1.94650
   A12        1.96718  -0.00211  -0.01363  -0.00170  -0.01533   1.95185
   A13        1.90311  -0.00056  -0.00361  -0.00218  -0.00576   1.89735
   A14        1.86051   0.00085  -0.00305   0.00486   0.00184   1.86234
   A15        1.89684   0.00063   0.00526   0.00021   0.00545   1.90229
   A16        1.92151  -0.00059   0.00364  -0.00605  -0.00268   1.91882
   A17        1.91415   0.00014  -0.00153   0.00023  -0.00178   1.91237
   A18        1.93322  -0.00024  -0.02001  -0.00387  -0.02217   1.91105
   A19        1.84971   0.00010   0.00342   0.00187   0.00541   1.85513
   A20        1.88615   0.00069   0.02631  -0.00400   0.02162   1.90777
   A21        1.95706  -0.00010  -0.01047   0.01173   0.00088   1.95794
   A22        1.98718   0.00005  -0.00083   0.00047  -0.00036   1.98683
   A23        2.00874  -0.00016  -0.01000   0.00487  -0.00335   2.00539
   A24        1.40555  -0.00004  -0.00257   0.00036  -0.00364   1.40191
   A25        1.77346  -0.00016  -0.04427   0.03287  -0.01140   1.76206
   A26        1.72412   0.00020   0.01135   0.03044   0.04123   1.76535
   A27        2.71685   0.00036   0.06070  -0.03857   0.02125   2.73810
   A28        1.72203   0.00019   0.01275  -0.00660   0.00628   1.72831
   A29        2.80190   0.00011  -0.03537   0.04748   0.01049   2.81238
   A30        1.59762  -0.00003  -0.00097  -0.01942  -0.02169   1.57593
   A31        1.75415  -0.00031   0.02314  -0.04705  -0.02398   1.73017
   A32        1.78577  -0.00021  -0.01965   0.00309  -0.01670   1.76907
   A33        1.41624   0.00004   0.00097  -0.00111   0.00026   1.41651
   A34        2.01071  -0.00038  -0.00143  -0.00144  -0.00277   2.00794
   A35        2.13265   0.00003   0.00182   0.00081   0.00242   2.13508
   A36        2.13922   0.00034  -0.00052   0.00083   0.00041   2.13963
   A37        1.98515  -0.00035  -0.00246  -0.00467  -0.00707   1.97808
   A38        1.87633   0.00005   0.00143  -0.00002   0.00148   1.87780
   A39        1.82408   0.00014   0.00030   0.00543   0.00563   1.82971
   A40        1.97897   0.00049   0.00174  -0.00088   0.00087   1.97984
   A41        1.90867  -0.00011  -0.00108   0.00259   0.00156   1.91024
   A42        1.88178  -0.00024   0.00006  -0.00191  -0.00194   1.87984
   A43        1.93762   0.00007   0.00072  -0.00152  -0.00080   1.93682
   A44        1.90500   0.00011  -0.00036   0.00091   0.00056   1.90556
   A45        1.92982  -0.00003  -0.00046   0.00018  -0.00028   1.92953
   A46        1.89865   0.00000   0.00003   0.00079   0.00083   1.89947
   A47        1.89742  -0.00011  -0.00008  -0.00053  -0.00061   1.89681
   A48        1.89458  -0.00005   0.00014   0.00020   0.00035   1.89493
   A49        1.94553  -0.00008  -0.00445  -0.00554  -0.01115   1.93439
   A50        1.91255   0.00024  -0.00393   0.00618   0.00245   1.91500
   A51        1.91445   0.00017   0.00721   0.00290   0.01054   1.92499
   A52        1.91793  -0.00012   0.00257  -0.00349  -0.00038   1.91755
   A53        1.91664  -0.00014  -0.00058  -0.00054  -0.00088   1.91577
   A54        1.85454  -0.00007  -0.00060   0.00084   0.00000   1.85454
   A55        1.93572   0.00009   0.00082  -0.00035   0.00048   1.93619
   A56        1.99729  -0.00007   0.00257  -0.00910  -0.00817   1.98912
    D1        0.78686  -0.00103  -0.13396   0.01229  -0.12163   0.66523
    D2        2.97635  -0.00039  -0.11009   0.00675  -0.10324   2.87311
    D3       -1.31377  -0.00023  -0.12773   0.01183  -0.11587  -1.42964
    D4       -2.39494  -0.00096  -0.13881   0.01747  -0.12140  -2.51634
    D5       -0.20545  -0.00032  -0.11495   0.01192  -0.10302  -0.30847
    D6        1.78762  -0.00015  -0.13258   0.01701  -0.11565   1.67197
    D7       -0.02570  -0.00046  -0.04127   0.00619  -0.03511  -0.06081
    D8       -3.12827  -0.00050  -0.03625   0.00115  -0.03507   3.11984
    D9       -0.08910   0.00017   0.06080  -0.01233   0.04878  -0.04032
   D10        3.01295   0.00018   0.05602  -0.00723   0.04901   3.06196
   D11        3.05278   0.00046   0.03637   0.01143   0.04779   3.10057
   D12        0.96031   0.00039   0.03163   0.01462   0.04626   1.00657
   D13       -1.17440   0.00065   0.02817   0.01762   0.04576  -1.12864
   D14        0.91271   0.00022   0.02231   0.01740   0.03973   0.95244
   D15       -1.17976   0.00015   0.01757   0.02059   0.03819  -1.14157
   D16        2.96872   0.00041   0.01411   0.02358   0.03769   3.00641
   D17       -1.17458  -0.00027   0.02709   0.01137   0.03846  -1.13612
   D18        3.01613  -0.00034   0.02236   0.01456   0.03693   3.05306
   D19        0.88143  -0.00008   0.01889   0.01756   0.03643   0.91786
   D20       -1.70382  -0.00009   0.08524   0.00271   0.08766  -1.61616
   D21        2.55061   0.00005   0.07987   0.00382   0.08369   2.63429
   D22        0.38127   0.00024   0.10745  -0.00861   0.09876   0.48003
   D23        0.50429  -0.00059   0.10540  -0.00619   0.09901   0.60331
   D24       -1.52447  -0.00045   0.10003  -0.00508   0.09505  -1.42942
   D25        2.58938  -0.00026   0.12761  -0.01750   0.11011   2.69949
   D26        2.61386  -0.00027   0.10346  -0.00112   0.10217   2.71603
   D27        0.58510  -0.00013   0.09809  -0.00001   0.09820   0.68330
   D28       -1.58424   0.00006   0.12567  -0.01243   0.11326  -1.47097
   D29       -0.34966  -0.00010  -0.06689   0.00222  -0.06463  -0.41428
   D30        1.34310   0.00012  -0.04775  -0.00921  -0.05716   1.28594
   D31        3.13582  -0.00019  -0.03042  -0.04400  -0.07475   3.06107
   D32       -1.61288   0.00037   0.00726   0.01764   0.02424  -1.58864
   D33        1.75655  -0.00052  -0.05815  -0.01009  -0.06790   1.68865
   D34       -2.83388  -0.00031  -0.03901  -0.02152  -0.06044  -2.89431
   D35       -1.04116  -0.00062  -0.02168  -0.05630  -0.07803  -1.11918
   D36        0.49333  -0.00006   0.01600   0.00533   0.02096   0.51429
   D37       -2.49431  -0.00003  -0.04373  -0.00363  -0.04712  -2.54143
   D38       -0.80156   0.00018  -0.02459  -0.01506  -0.03965  -0.84121
   D39        0.99116  -0.00013  -0.00726  -0.04985  -0.05724   0.93392
   D40        2.52565   0.00044   0.03042   0.01179   0.04175   2.56739
   D41        0.24878  -0.00003   0.00668   0.00554   0.01202   0.26081
   D42       -1.50402   0.00017   0.05418  -0.02901   0.02505  -1.47897
   D43        1.81237   0.00044   0.03717   0.08922   0.12699   1.93936
   D44        2.98661   0.00038   0.07349  -0.02858   0.04518   3.03179
   D45        2.97934   0.00043   0.06359   0.00549   0.07008   3.04942
   D46        0.85238   0.00048   0.06595   0.00934   0.07625   0.92863
   D47       -1.17722   0.00033   0.06482   0.00310   0.06870  -1.10852
   D48        1.47083  -0.00001   0.04175  -0.08059  -0.03909   1.43173
   D49       -0.65613   0.00004   0.04411  -0.07674  -0.03292  -0.68905
   D50       -2.68573  -0.00011   0.04298  -0.08297  -0.04047  -2.72620
   D51       -1.49501   0.00025   0.02505   0.03693   0.06197  -1.43303
   D52        2.66122   0.00029   0.02741   0.04078   0.06815   2.72937
   D53        0.63162   0.00014   0.02628   0.03455   0.06060   0.69221
   D54        0.26765   0.00008   0.00223   0.04570   0.04796   0.31561
   D55       -1.85931   0.00012   0.00459   0.04955   0.05413  -1.80518
   D56        2.39427  -0.00003   0.00346   0.04331   0.04658   2.44085
   D57       -1.74274  -0.00062  -0.05117  -0.12220  -0.17259  -1.91533
   D58       -2.96662  -0.00019   0.01661  -0.10737  -0.09038  -3.05700
   D59        1.58496  -0.00036   0.00498  -0.09642  -0.09131   1.49365
   D60       -0.14132  -0.00008  -0.02140  -0.04731  -0.06879  -0.21011
   D61       -0.72915   0.00012  -0.03502   0.00160  -0.03342  -0.76257
   D62       -2.93524  -0.00030  -0.03665   0.00610  -0.03066  -2.96589
   D63        1.35133  -0.00011  -0.03748   0.00576  -0.03172   1.31961
   D64        2.44876   0.00042  -0.03120  -0.00419  -0.03544   2.41333
   D65        0.24268   0.00000  -0.03283   0.00032  -0.03268   0.21000
   D66       -1.75393   0.00019  -0.03365  -0.00003  -0.03375  -1.78768
   D67       -3.09443   0.00035   0.01125  -0.00264   0.00860  -3.08584
   D68        0.01068   0.00004   0.00748   0.00318   0.01067   0.02136
   D69       -0.02266   0.00009   0.03731   0.03907   0.07638   0.05371
   D70       -3.12525   0.00042   0.04143   0.03290   0.07426  -3.05099
   D71       -1.08812   0.00000  -0.00020   0.01187   0.01159  -1.07653
   D72        3.10232  -0.00012  -0.00046   0.01124   0.01070   3.11302
   D73        1.01939  -0.00011  -0.00013   0.01031   0.01010   1.02949
   D74        1.06292   0.00017   0.00117   0.00737   0.00862   1.07154
   D75       -1.02983   0.00005   0.00092   0.00674   0.00774  -1.02209
   D76       -3.11276   0.00007   0.00124   0.00581   0.00713  -3.10563
   D77       -3.11973   0.00011   0.00164   0.00619   0.00784  -3.11190
   D78        1.07070  -0.00001   0.00138   0.00556   0.00695   1.07765
   D79       -1.01223   0.00000   0.00171   0.00463   0.00635  -1.00588
   D80       -0.32993  -0.00004   0.01340  -0.03912  -0.02553  -0.35546
   D81        1.79391   0.00012   0.00722  -0.03739  -0.03009   1.76382
   D82       -2.45528  -0.00012   0.00765  -0.03871  -0.03082  -2.48610
   D83       -2.53965   0.00003   0.01425  -0.03240  -0.01809  -2.55774
   D84       -0.41581   0.00020   0.00807  -0.03067  -0.02265  -0.43846
   D85        1.61818  -0.00005   0.00850  -0.03199  -0.02338   1.59480
   D86        1.62782   0.00002   0.01446  -0.03377  -0.01926   1.60855
   D87       -2.53153   0.00019   0.00828  -0.03204  -0.02382  -2.55535
   D88       -0.49754  -0.00005   0.00870  -0.03337  -0.02455  -0.52209
         Item               Value     Threshold  Converged?
 Maximum Force            0.002106     0.000450     NO 
 RMS     Force            0.000455     0.000300     NO 
 Maximum Displacement     0.464951     0.001800     NO 
 RMS     Displacement     0.112230     0.001200     NO 
 Predicted change in Energy=-3.343912D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 19:14:01 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.730155   -0.365095   -0.954138
      2          6           0        2.905329    0.269291    0.411988
      3          6           0        4.099251    1.206959    0.524549
      4          1           0        4.114259    1.639041    1.518791
      5          1           0        4.044784    2.010591   -0.203712
      6          1           0        5.040373    0.679467    0.399151
      7          7           0        1.625729    0.909287    0.754105
      8          1           0        3.035805   -0.571095    1.091809
      9          1           0        1.634833    1.878119    0.460418
     10          1           0        1.509609    0.918439    1.757254
     11          8           0        3.768412   -0.742306   -1.641794
     12          1           0        4.606908   -0.530479   -1.225857
     13          8           0        1.619040   -0.570405   -1.413117
     14         29           0        0.092681   -0.073442   -0.194857
     15         17           0       -0.028723   -2.114971    1.116159
     16          6           0       -2.390783   -0.203228   -1.391909
     17          6           0       -2.772116    0.434127   -0.077993
     18          6           0       -3.825093    1.523022   -0.219549
     19          1           0       -3.461335    2.337341   -0.839585
     20          1           0       -4.068772    1.912747    0.762468
     21          1           0       -4.727715    1.123541   -0.665933
     22          7           0       -1.531499    0.898731    0.568413
     23          1           0       -3.172137   -0.380794    0.521097
     24          1           0       -1.426584    1.896046    0.434317
     25          1           0       -1.590569    0.752285    1.565646
     26          8           0       -3.387091   -0.481474   -2.177885
     27          1           0       -3.082281   -0.929638   -2.974841
     28          8           0       -1.233191   -0.470906   -1.676694
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516388   0.000000
     3  C    2.555836   1.522281   0.000000
     4  H    3.470978   2.136057   1.084176   0.000000
     5  H    2.816962   2.170154   1.085889   1.763489   0.000000
     6  H    2.873954   2.174126   1.086133   1.741282   1.768200
     7  N    2.400396   1.471059   2.501922   2.703713   2.825263
     8  H    2.078884   1.088775   2.148063   2.496012   3.059659
     9  H    2.869270   2.050568   2.554979   2.706449   2.503294
    10  H    3.238648   2.044302   2.882542   2.712994   3.386045
    11  O    1.301206   2.446684   2.932939   3.972370   3.118157
    12  H    1.903519   2.493500   2.518001   3.533075   2.796033
    13  O    1.219586   2.385505   3.614556   4.438903   3.742785
    14  Cu   2.760043   2.897708   4.267267   4.694920   4.467929
    15  Cl   3.867764   3.845676   5.331546   5.605266   5.946072
    16  C    5.142163   5.614812   6.912450   7.360822   6.908642
    17  C    5.628621   5.700933   6.940894   7.171032   6.997941
    18  C    6.861187   6.875264   7.965475   8.128259   7.884982
    19  H    6.756540   6.810116   7.765377   7.964872   7.540088
    20  H    7.372972   7.173693   8.201911   8.222465   8.171467
    21  H    7.610448   7.755966   8.907273   9.122459   8.829340
    22  N    4.698629   4.483983   5.639350   5.772856   5.738235
    23  H    6.083882   6.113110   7.442718   7.626710   7.637279
    24  H    4.931434   4.627342   5.569365   5.651821   5.509635
    25  H    5.125086   4.666617   5.802126   5.773526   6.039137
    26  O    6.239535   6.845848   8.136293   8.627412   8.083348
    27  H    6.179512   6.982801   8.269533   8.864595   8.192629
    28  O    4.030061   4.694446   6.007964   6.577098   6.015357
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440727   0.000000
     8  H    2.462107   2.072170   0.000000
     9  H    3.610847   1.012408   2.891371   0.000000
    10  H    3.790494   1.009889   2.234010   1.618163   0.000000
    11  O    2.793703   3.613750   2.835245   3.979709   4.406109
    12  H    2.071838   3.857539   2.800284   4.180681   4.537794
    13  O    4.068416   2.624193   2.877826   3.083124   3.504267
    14  Cu   5.039779   2.053417   3.250408   2.572199   2.608112
    15  Cl   5.832556   3.466184   3.431542   4.375178   3.461075
    16  C    7.694746   4.687796   5.979301   4.895784   5.136966
    17  C    7.830890   4.501023   6.009231   4.668640   4.683573
    18  C    8.926974   5.571009   7.292250   5.513551   5.721216
    19  H    8.749975   5.518824   7.375779   5.279378   5.785080
    20  H    9.199429   5.782244   7.533456   5.711703   5.752963
    21  H    9.836012   6.513729   8.138408   6.505388   6.694633
    22  N    6.577707   3.162702   4.826448   3.316101   3.265283
    23  H    8.281567   4.973744   6.237025   5.311623   5.013466
    24  H    6.580489   3.223752   5.141206   3.061581   3.365577
    25  H    6.733158   3.320817   4.835204   3.590579   3.110535
    26  O    8.888815   5.971528   7.207810   6.143944   6.436050
    27  H    8.941507   6.281087   7.355079   6.475776   6.847888
    28  O    6.707465   3.998392   5.089104   4.279103   4.609254
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959661   0.000000
    13  O    2.168328   2.993996   0.000000
    14  Cu   4.006496   4.652965   2.015168   0.000000
    15  Cl   4.889657   5.429984   3.390876   2.429268   0.000000
    16  C    6.187789   7.007306   4.026655   2.759958   3.940112
    17  C    6.827004   7.529811   4.698286   2.911760   3.930662
    18  C    8.050827   8.736599   5.953623   4.230633   5.425084
    19  H    7.899178   8.571473   5.881679   4.342647   5.952381
    20  H    8.616916   9.229855   6.576505   4.709470   5.715733
    21  H    8.753163   9.496551   6.611281   4.989078   5.978656
    22  N    5.972193   6.553021   4.001340   2.040996   3.411856
    23  H    7.278737   7.974196   5.170350   3.356501   3.639028
    24  H    6.185396   6.711723   4.332692   2.565718   4.301997
    25  H    6.421850   6.917131   4.574290   2.571873   3.295839
    26  O    7.180296   8.050638   5.064990   4.025879   4.979726
    27  H    6.981698   7.895689   4.966936   4.306015   5.240755
    28  O    5.009083   5.857777   2.866111   2.027746   3.457415
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509309   0.000000
    18  C    2.532117   1.521345   0.000000
    19  H    2.811697   2.162700   1.086223   0.000000
    20  H    3.454611   2.138693   1.084261   1.765173   0.000000
    21  H    2.783632   2.155303   1.083315   1.762720   1.759938
    22  N    2.407394   1.474051   2.504235   2.788606   2.739277
    23  H    2.074038   1.087668   2.144627   3.053416   2.474378
    24  H    2.944780   2.051858   2.513868   2.440857   2.662540
    25  H    3.209435   2.049103   2.962102   3.434721   2.851886
    26  O    1.299157   2.371933   2.836359   3.121262   3.852617
    27  H    1.873904   3.216798   3.762838   3.921244   4.797895
    28  O    1.221791   2.396502   3.580080   3.681254   4.435294
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433649   0.000000
    23  H    2.468174   2.081134   0.000000
    24  H    3.564376   1.011743   2.870276   0.000000
    25  H    3.867746   1.009658   2.208236   1.617092   0.000000
    26  O    2.580570   3.590312   2.709399   4.039775   4.331705
    27  H    3.500579   4.278143   3.539899   4.727386   5.066566
    28  O    3.971850   2.646771   2.932220   3.177456   3.483774
                   26         27         28
    26  O    0.000000
    27  H    0.963794   0.000000
    28  O    2.211468   2.305376   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.19D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.553176    0.796407    0.471289
      2          6           0        2.831778   -0.631309    0.042989
      3          6           0        4.000211   -1.290074    0.762804
      4          1           0        4.091973   -2.314401    0.419623
      5          1           0        3.853702   -1.294993    1.838752
      6          1           0        4.942442   -0.799447    0.536597
      7          7           0        1.568814   -1.373251    0.178850
      8          1           0        3.050704   -0.562397   -1.021320
      9          1           0        1.519917   -1.807361    1.092156
     10          1           0        1.544478   -2.125792   -0.494177
     11          8           0        3.535949    1.605797    0.739955
     12          1           0        4.401651    1.194660    0.690196
     13          8           0        1.411997    1.222418    0.531406
     14         29           0       -0.012024   -0.081916   -0.044596
     15         17           0        0.052430    0.316833   -2.440047
     16          6           0       -2.588889    0.775422    0.447446
     17          6           0       -2.869043   -0.641318    0.008839
     18          6           0       -3.965019   -1.317395    0.818930
     19          1           0       -3.685736   -1.390212    1.866106
     20          1           0       -4.130485   -2.316105    0.430573
     21          1           0       -4.891289   -0.760528    0.744802
     22          7           0       -1.590207   -1.374190    0.026316
     23          1           0       -3.186312   -0.554289   -1.027881
     24          1           0       -1.530097   -1.940940    0.862262
     25          1           0       -1.553296   -2.015106   -0.752961
     26          8           0       -3.643292    1.497319    0.681774
     27          1           0       -3.398217    2.401430    0.908536
     28          8           0       -1.454104    1.219037    0.538224
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9126224      0.2936096      0.2903378
 Leave Link  202 at Thu Jul  1 19:14:02 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.4627992710 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2201
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.82%
 GePol: Cavity surface area                          =    298.087 Ang**2
 GePol: Cavity volume                                =    305.561 Ang**3
 Leave Link  301 at Thu Jul  1 19:14:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.35D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.46D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 19:14:04 2021, MaxMem=  4294967296 cpu:        28.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 19:14:04 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.982653    0.185419   -0.002297   -0.002857 Ang=  21.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05035438990    
 Leave Link  401 at Thu Jul  1 19:14:11 2021, MaxMem=  4294967296 cpu:        96.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14533203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    799.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.00D-15 for   1681    130.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2191.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.11D-11 for   1885   1802.
 E= -2747.56027926236    
 DIIS: error= 4.51D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56027926236     IErMin= 1 ErrMin= 4.51D-03
 ErrMax= 4.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-02 BMatP= 9.13D-02
 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.10D-03 MaxDP=1.09D+00              OVMax= 2.83D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.14D-03    CP:  1.06D+00
 E= -2747.58876737716     Delta-E=       -0.028488114797 Rises=F Damp=F
 DIIS: error= 8.31D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58876737716     IErMin= 2 ErrMin= 8.31D-04
 ErrMax= 8.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 9.13D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.53D-04 MaxDP=4.52D-02 DE=-2.85D-02 OVMax= 6.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.75D-04    CP:  1.06D+00  1.07D+00
 E= -2747.58984488165     Delta-E=       -0.001077504496 Rises=F Damp=F
 DIIS: error= 3.76D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58984488165     IErMin= 3 ErrMin= 3.76D-04
 ErrMax= 3.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 2.25D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03
 Coeff-Com: -0.480D-01 0.378D+00 0.670D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.478D-01 0.377D+00 0.671D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.24D-04 MaxDP=2.57D-02 DE=-1.08D-03 OVMax= 3.17D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.89D-04    CP:  1.07D+00  1.09D+00  8.46D-01
 E= -2747.58993862468     Delta-E=       -0.000093743029 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58993862468     IErMin= 4 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.82D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com:  0.157D-03-0.638D-01 0.347D+00 0.716D+00
 Coeff-En:   0.000D+00 0.000D+00 0.110D+00 0.890D+00
 Coeff:      0.157D-03-0.637D-01 0.347D+00 0.717D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=1.35D-02 DE=-9.37D-05 OVMax= 1.27D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.13D-05    CP:  1.07D+00  1.08D+00  9.80D-01  6.95D-01
 E= -2747.58997291160     Delta-E=       -0.000034286921 Rises=F Damp=F
 DIIS: error= 3.87D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58997291160     IErMin= 5 ErrMin= 3.87D-05
 ErrMax= 3.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-06 BMatP= 1.77D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-02-0.428D-01 0.117D+00 0.296D+00 0.627D+00
 Coeff:      0.200D-02-0.428D-01 0.117D+00 0.296D+00 0.627D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.08D-05 MaxDP=7.42D-03 DE=-3.43D-05 OVMax= 2.63D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  1.06D+00  1.08D+00  1.00D+00  8.12D-01  7.04D-01
 E= -2747.58997454667     Delta-E=       -0.000001635065 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58997454667     IErMin= 6 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 7.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-03-0.532D-02-0.234D-01-0.258D-01 0.260D+00 0.794D+00
 Coeff:      0.824D-03-0.532D-02-0.234D-01-0.258D-01 0.260D+00 0.794D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=2.79D-03 DE=-1.64D-06 OVMax= 2.19D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.79D-06    CP:  1.07D+00  1.08D+00  1.01D+00  7.86D-01  9.13D-01
                    CP:  8.50D-01
 E= -2747.58997507751     Delta-E=       -0.000000530840 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58997507751     IErMin= 7 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.422D-04 0.441D-02-0.270D-01-0.549D-01 0.840D-02 0.334D+00
 Coeff-Com:  0.735D+00
 Coeff:      0.422D-04 0.441D-02-0.270D-01-0.549D-01 0.840D-02 0.334D+00
 Coeff:      0.735D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.50D-06 MaxDP=1.16D-03 DE=-5.31D-07 OVMax= 1.60D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.65D-06    CP:  1.07D+00  1.08D+00  1.01D+00  8.06D-01  8.98D-01
                    CP:  9.70D-01  9.23D-01
 E= -2747.58997526665     Delta-E=       -0.000000189141 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58997526665     IErMin= 8 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 2.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03 0.352D-02-0.813D-02-0.215D-01-0.538D-01-0.324D-02
 Coeff-Com:  0.359D+00 0.725D+00
 Coeff:     -0.164D-03 0.352D-02-0.813D-02-0.215D-01-0.538D-01-0.324D-02
 Coeff:      0.359D+00 0.725D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=3.97D-04 DE=-1.89D-07 OVMax= 1.53D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.95D-06    CP:  1.07D+00  1.08D+00  1.00D+00  7.99D-01  9.24D-01
                    CP:  9.32D-01  1.08D+00  1.16D+00
 E= -2747.58997539865     Delta-E=       -0.000000131998 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58997539865     IErMin= 9 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-05-0.176D-02 0.965D-02 0.200D-01 0.282D-02-0.104D+00
 Coeff-Com: -0.289D+00-0.102D+00 0.146D+01
 Coeff:     -0.326D-05-0.176D-02 0.965D-02 0.200D-01 0.282D-02-0.104D+00
 Coeff:     -0.289D+00-0.102D+00 0.146D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.28D-06 MaxDP=6.16D-04 DE=-1.32D-07 OVMax= 2.67D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  1.07D+00  1.07D+00  9.99D-01  7.95D-01  9.23D-01
                    CP:  8.66D-01  1.17D+00  1.88D+00  2.14D+00
 E= -2747.58997558425     Delta-E=       -0.000000185603 Rises=F Damp=F
 DIIS: error= 8.40D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58997558425     IErMin=10 ErrMin= 8.40D-06
 ErrMax= 8.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 6.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-03-0.531D-02 0.133D-01 0.342D-01 0.718D-01-0.172D-01
 Coeff-Com: -0.578D+00-0.998D+00 0.458D+00 0.202D+01
 Coeff:      0.228D-03-0.531D-02 0.133D-01 0.342D-01 0.718D-01-0.172D-01
 Coeff:     -0.578D+00-0.998D+00 0.458D+00 0.202D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.20D-03 DE=-1.86D-07 OVMax= 6.08D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.94D-06    CP:  1.06D+00  1.07D+00  9.90D-01  7.85D-01  9.31D-01
                    CP:  6.96D-01  1.40D+00  3.00D+00  3.00D+00  2.86D+00
 E= -2747.58997586977     Delta-E=       -0.000000285523 Rises=F Damp=F
 DIIS: error= 4.23D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58997586977     IErMin=11 ErrMin= 4.23D-06
 ErrMax= 4.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 4.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.418D-04 0.175D-03-0.385D-02-0.680D-02 0.977D-02 0.679D-01
 Coeff-Com:  0.860D-01-0.104D+00-0.923D+00 0.386D+00 0.149D+01
 Coeff:      0.418D-04 0.175D-03-0.385D-02-0.680D-02 0.977D-02 0.679D-01
 Coeff:      0.860D-01-0.104D+00-0.923D+00 0.386D+00 0.149D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.55D-06 MaxDP=9.87D-04 DE=-2.86D-07 OVMax= 5.08D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.87D-06    CP:  1.06D+00  1.07D+00  9.83D-01  7.78D-01  9.38D-01
                    CP:  5.57D-01  1.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00
 E= -2747.58997596883     Delta-E=       -0.000000099051 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58997596883     IErMin=12 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-04 0.115D-02-0.429D-02-0.985D-02-0.959D-02 0.315D-01
 Coeff-Com:  0.156D+00 0.149D+00-0.480D+00-0.245D+00 0.643D+00 0.769D+00
 Coeff:     -0.274D-04 0.115D-02-0.429D-02-0.985D-02-0.959D-02 0.315D-01
 Coeff:      0.156D+00 0.149D+00-0.480D+00-0.245D+00 0.643D+00 0.769D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.26D-06 MaxDP=2.49D-04 DE=-9.91D-08 OVMax= 1.17D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.70D-07    CP:  1.06D+00  1.07D+00  9.81D-01  7.76D-01  9.41D-01
                    CP:  5.28D-01  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.24D+00
 E= -2747.58997597440     Delta-E=       -0.000000005573 Rises=F Damp=F
 DIIS: error= 6.30D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58997597440     IErMin=13 ErrMin= 6.30D-07
 ErrMax= 6.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 2.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.131D-03 0.533D-04-0.247D-03-0.283D-02-0.739D-02
 Coeff-Com:  0.876D-02 0.376D-01 0.822D-01-0.103D+00-0.141D+00 0.112D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.102D-04 0.131D-03 0.533D-04-0.247D-03-0.283D-02-0.739D-02
 Coeff:      0.876D-02 0.376D-01 0.822D-01-0.103D+00-0.141D+00 0.112D+00
 Coeff:      0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=3.73D-05 DE=-5.57D-09 OVMax= 2.74D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  1.06D+00  1.07D+00  9.81D-01  7.75D-01  9.41D-01
                    CP:  5.25D-01  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.72D+00  1.29D+00  1.33D+00
 E= -2747.58997597485     Delta-E=       -0.000000000450 Rises=F Damp=F
 DIIS: error= 4.74D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58997597485     IErMin=14 ErrMin= 4.74D-07
 ErrMax= 4.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 3.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-05-0.170D-03 0.756D-03 0.165D-02 0.944D-03-0.728D-02
 Coeff-Com: -0.248D-01-0.161D-01 0.103D+00 0.169D-01-0.145D+00-0.107D+00
 Coeff-Com:  0.244D+00 0.932D+00
 Coeff:      0.216D-05-0.170D-03 0.756D-03 0.165D-02 0.944D-03-0.728D-02
 Coeff:     -0.248D-01-0.161D-01 0.103D+00 0.169D-01-0.145D+00-0.107D+00
 Coeff:      0.244D+00 0.932D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.01D-05 DE=-4.50D-10 OVMax= 9.31D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.06D+00  1.07D+00  9.81D-01  7.75D-01  9.41D-01
                    CP:  5.24D-01  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.73D+00  1.31D+00  1.50D+00  1.38D+00
 E= -2747.58997597513     Delta-E=       -0.000000000280 Rises=F Damp=F
 DIIS: error= 4.23D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58997597513     IErMin=15 ErrMin= 4.23D-07
 ErrMax= 4.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 1.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-05-0.114D-03 0.313D-03 0.788D-03 0.130D-02-0.962D-03
 Coeff-Com: -0.130D-01-0.191D-01 0.200D-01 0.387D-01-0.202D-01-0.816D-01
 Coeff-Com: -0.200D+00 0.403D+00 0.871D+00
 Coeff:      0.413D-05-0.114D-03 0.313D-03 0.788D-03 0.130D-02-0.962D-03
 Coeff:     -0.130D-01-0.191D-01 0.200D-01 0.387D-01-0.202D-01-0.816D-01
 Coeff:     -0.200D+00 0.403D+00 0.871D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=1.87D-05 DE=-2.80D-10 OVMax= 8.52D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.06D+00  1.07D+00  9.81D-01  7.75D-01  9.40D-01
                    CP:  5.23D-01  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.74D+00  1.32D+00  1.62D+00  1.84D+00  1.60D+00
 E= -2747.58997597519     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 3.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58997597519     IErMin=16 ErrMin= 3.70D-07
 ErrMax= 3.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 9.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-05 0.139D-03-0.625D-03-0.136D-02-0.679D-03 0.610D-02
 Coeff-Com:  0.208D-01 0.111D-01-0.862D-01-0.111D-01 0.123D+00 0.838D-01
 Coeff-Com: -0.227D+00-0.752D+00 0.111D+00 0.172D+01
 Coeff:     -0.174D-05 0.139D-03-0.625D-03-0.136D-02-0.679D-03 0.610D-02
 Coeff:      0.208D-01 0.111D-01-0.862D-01-0.111D-01 0.123D+00 0.838D-01
 Coeff:     -0.227D+00-0.752D+00 0.111D+00 0.172D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.37D-07 MaxDP=3.76D-05 DE=-5.73D-11 OVMax= 1.80D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.58D-08    CP:  1.06D+00  1.07D+00  9.82D-01  7.75D-01  9.40D-01
                    CP:  5.23D-01  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.34D+00  1.89D+00  2.72D+00  2.80D+00
                    CP:  3.00D+00
 E= -2747.58997597553     Delta-E=       -0.000000000342 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58997597553     IErMin=17 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 6.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-05 0.985D-04-0.329D-03-0.756D-03-0.986D-03 0.205D-02
 Coeff-Com:  0.120D-01 0.143D-01-0.313D-01-0.259D-01 0.397D-01 0.683D-01
 Coeff-Com:  0.663D-01-0.398D+00-0.492D+00 0.355D+00 0.139D+01
 Coeff:     -0.279D-05 0.985D-04-0.329D-03-0.756D-03-0.986D-03 0.205D-02
 Coeff:      0.120D-01 0.143D-01-0.313D-01-0.259D-01 0.397D-01 0.683D-01
 Coeff:      0.663D-01-0.398D+00-0.492D+00 0.355D+00 0.139D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=3.64D-05 DE=-3.42D-10 OVMax= 1.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.06D+00  1.07D+00  9.82D-01  7.75D-01  9.39D-01
                    CP:  5.23D-01  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  1.35D+00  2.06D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00
 E= -2747.58997597584     Delta-E=       -0.000000000310 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58997597584     IErMin=18 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 3.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.678D-06-0.923D-04 0.448D-03 0.974D-03 0.253D-03-0.473D-02
 Coeff-Com: -0.145D-01-0.526D-02 0.669D-01 0.115D-02-0.960D-01-0.536D-01
 Coeff-Com:  0.215D+00 0.548D+00-0.226D+00-0.143D+01 0.403D+00 0.160D+01
 Coeff:      0.678D-06-0.923D-04 0.448D-03 0.974D-03 0.253D-03-0.473D-02
 Coeff:     -0.145D-01-0.526D-02 0.669D-01 0.115D-02-0.960D-01-0.536D-01
 Coeff:      0.215D+00 0.548D+00-0.226D+00-0.143D+01 0.403D+00 0.160D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.79D-07 MaxDP=4.37D-05 DE=-3.10D-10 OVMax= 2.13D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.80D-08    CP:  1.06D+00  1.07D+00  9.82D-01  7.75D-01  9.39D-01
                    CP:  5.23D-01  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.37D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.99D+00  2.42D+00
 E= -2747.58997597593     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58997597593     IErMin=19 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-12 BMatP= 2.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-05-0.768D-04 0.297D-03 0.657D-03 0.609D-03-0.241D-02
 Coeff-Com: -0.985D-02-0.952D-02 0.346D-01 0.137D-01-0.461D-01-0.499D-01
 Coeff-Com:  0.241D-01 0.350D+00 0.202D+00-0.573D+00-0.614D+00 0.414D+00
 Coeff-Com:  0.126D+01
 Coeff:      0.160D-05-0.768D-04 0.297D-03 0.657D-03 0.609D-03-0.241D-02
 Coeff:     -0.985D-02-0.952D-02 0.346D-01 0.137D-01-0.461D-01-0.499D-01
 Coeff:      0.241D-01 0.350D+00 0.202D+00-0.573D+00-0.614D+00 0.414D+00
 Coeff:      0.126D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=2.82D-05 DE=-9.00D-11 OVMax= 1.37D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.06D+00  1.07D+00  9.82D-01  7.75D-01  9.38D-01
                    CP:  5.23D-01  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.39D+00  2.44D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.71D+00
 E= -2747.58997597601     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 8.27D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58997597601     IErMin=20 ErrMin= 8.27D-08
 ErrMax= 8.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 8.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-06 0.172D-04-0.107D-03-0.229D-03 0.741D-04 0.137D-02
 Coeff-Com:  0.339D-02-0.675D-03-0.192D-01 0.391D-02 0.285D-01 0.871D-02
 Coeff-Com: -0.863D-01-0.140D+00 0.156D+00 0.472D+00-0.355D+00-0.601D+00
 Coeff-Com:  0.360D+00 0.117D+01
 Coeff:      0.234D-06 0.172D-04-0.107D-03-0.229D-03 0.741D-04 0.137D-02
 Coeff:      0.339D-02-0.675D-03-0.192D-01 0.391D-02 0.285D-01 0.871D-02
 Coeff:     -0.863D-01-0.140D+00 0.156D+00 0.472D+00-0.355D+00-0.601D+00
 Coeff:      0.360D+00 0.117D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.50D-05 DE=-8.46D-11 OVMax= 7.36D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58997597585     Delta-E=        0.000000000160 Rises=F Damp=F
 DIIS: error= 5.25D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58997597601     IErMin=20 ErrMin= 5.25D-08
 ErrMax= 5.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-13 BMatP= 2.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04-0.835D-04-0.177D-03-0.949D-04 0.812D-03 0.262D-02
 Coeff-Com:  0.180D-02-0.111D-01-0.189D-02 0.154D-01 0.122D-01-0.228D-01
 Coeff-Com: -0.103D+00-0.126D-01 0.216D+00 0.677D-01-0.205D+00-0.226D+00
 Coeff-Com:  0.223D+00 0.104D+01
 Coeff:      0.175D-04-0.835D-04-0.177D-03-0.949D-04 0.812D-03 0.262D-02
 Coeff:      0.180D-02-0.111D-01-0.189D-02 0.154D-01 0.122D-01-0.228D-01
 Coeff:     -0.103D+00-0.126D-01 0.216D+00 0.677D-01-0.205D+00-0.226D+00
 Coeff:      0.223D+00 0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=4.46D-06 DE= 1.60D-10 OVMax= 2.21D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.64D-08    CP:  1.00D+00
 E= -2747.58997597583     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 4.12D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58997597601     IErMin=20 ErrMin= 4.12D-08
 ErrMax= 4.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 8.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.778D-05 0.140D-04-0.426D-04-0.227D-03-0.202D-03 0.553D-03
 Coeff-Com:  0.320D-02-0.180D-02-0.494D-02-0.132D-03 0.199D-01 0.265D-01
 Coeff-Com: -0.409D-01-0.113D+00 0.970D-01 0.159D+00-0.888D-01-0.333D+00
 Coeff-Com: -0.103D+00 0.138D+01
 Coeff:      0.778D-05 0.140D-04-0.426D-04-0.227D-03-0.202D-03 0.553D-03
 Coeff:      0.320D-02-0.180D-02-0.494D-02-0.132D-03 0.199D-01 0.265D-01
 Coeff:     -0.409D-01-0.113D+00 0.970D-01 0.159D+00-0.888D-01-0.333D+00
 Coeff:     -0.103D+00 0.138D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.25D-06 DE= 2.00D-11 OVMax= 9.64D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  1.30D+00
 E= -2747.58997597584     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58997597601     IErMin=20 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 4.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-05-0.323D-06-0.574D-05-0.109D-04-0.127D-03 0.288D-03
 Coeff-Com:  0.194D-03-0.477D-03-0.119D-02-0.998D-03 0.121D-01 0.102D-01
 Coeff-Com: -0.186D-01-0.398D-01 0.190D-01 0.932D-01-0.589D-02-0.393D+00
 Coeff-Com: -0.214D+00 0.154D+01
 Coeff:     -0.108D-05-0.323D-06-0.574D-05-0.109D-04-0.127D-03 0.288D-03
 Coeff:      0.194D-03-0.477D-03-0.119D-02-0.998D-03 0.121D-01 0.102D-01
 Coeff:     -0.186D-01-0.398D-01 0.190D-01 0.932D-01-0.589D-02-0.393D+00
 Coeff:     -0.214D+00 0.154D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=1.36D-06 DE=-6.37D-12 OVMax= 7.33D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.13D-09    CP:  1.00D+00  1.51D+00  1.39D+00
 E= -2747.58997597589     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 2.58D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58997597601     IErMin=20 ErrMin= 2.58D-08
 ErrMax= 2.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 2.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04 0.101D-03 0.762D-05-0.384D-03-0.151D-02 0.123D-02
 Coeff-Com:  0.238D-02-0.601D-03-0.128D-01-0.116D-01 0.316D-01 0.696D-01
 Coeff-Com: -0.830D-01-0.107D+00 0.975D-01 0.245D+00-0.525D-01-0.110D+01
 Coeff-Com:  0.395D+00 0.152D+01
 Coeff:      0.192D-04 0.101D-03 0.762D-05-0.384D-03-0.151D-02 0.123D-02
 Coeff:      0.238D-02-0.601D-03-0.128D-01-0.116D-01 0.316D-01 0.696D-01
 Coeff:     -0.830D-01-0.107D+00 0.975D-01 0.245D+00-0.525D-01-0.110D+01
 Coeff:      0.395D+00 0.152D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.61D-06 DE=-4.82D-11 OVMax= 1.03D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.48D-09    CP:  1.00D+00  1.69D+00  1.96D+00  2.11D+00
 E= -2747.58997597584     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 1.67D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58997597601     IErMin=20 ErrMin= 1.67D-08
 ErrMax= 1.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-14 BMatP= 1.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-04 0.213D-04 0.893D-04-0.711D-03 0.382D-04 0.109D-02
 Coeff-Com:  0.136D-02-0.224D-02-0.169D-01-0.297D-02 0.382D-01 0.221D-01
 Coeff-Com: -0.479D-01-0.734D-01 0.706D-01 0.380D+00-0.413D-01-0.151D+01
 Coeff-Com:  0.428D+00 0.176D+01
 Coeff:      0.401D-04 0.213D-04 0.893D-04-0.711D-03 0.382D-04 0.109D-02
 Coeff:      0.136D-02-0.224D-02-0.169D-01-0.297D-02 0.382D-01 0.221D-01
 Coeff:     -0.479D-01-0.734D-01 0.706D-01 0.380D+00-0.413D-01-0.151D+01
 Coeff:      0.428D+00 0.176D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=2.16D-06 DE= 5.18D-11 OVMax= 1.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.93D-09    CP:  1.00D+00  1.92D+00  2.95D+00  3.00D+00  2.62D+00
 E= -2747.58997597584     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 4.97D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58997597601     IErMin=20 ErrMin= 4.97D-09
 ErrMax= 4.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 8.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.63D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.64D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.99D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.698D-04-0.635D-06 0.516D-03 0.143D-02-0.255D-02-0.645D-02
 Coeff-Com: -0.452D-02 0.224D-01 0.132D-01-0.381D-01-0.456D-01 0.840D-01
 Coeff-Com:  0.310D+00-0.407D+00-0.385D+00 0.325D+00 0.113D+01
 Coeff:     -0.698D-04-0.635D-06 0.516D-03 0.143D-02-0.255D-02-0.645D-02
 Coeff:     -0.452D-02 0.224D-01 0.132D-01-0.381D-01-0.456D-01 0.840D-01
 Coeff:      0.310D+00-0.407D+00-0.385D+00 0.325D+00 0.113D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.75D-09 MaxDP=8.10D-07 DE=-8.19D-12 OVMax= 5.16D-07

 Error on total polarization charges =  0.01481
 SCF Done:  E(UBHandHLYP) =  -2747.58997598     A.U. after   26 cycles
            NFock= 26  Conv=0.78D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739175085076D+03 PE=-9.638220085673D+03 EE= 2.585992225350D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 19:18:04 2021, MaxMem=  4294967296 cpu:      3697.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15418211D+03


 **** Warning!!: The largest beta MO coefficient is  0.15154629D+03

 Leave Link  801 at Thu Jul  1 19:18:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 19:18:05 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 19:18:06 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 19:22:22 2021, MaxMem=  4294967296 cpu:      4076.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.95D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 7.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 6.05D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-03 6.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-05 8.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-07 4.20D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-09 3.84D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.27D-11 2.99D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.85D-13 2.27D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-15 3.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.34 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 19:39:46 2021, MaxMem=  4294967296 cpu:     16649.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Thu Jul  1 19:39:56 2021, MaxMem=  4294967296 cpu:       146.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 19:39:56 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 19:43:22 2021, MaxMem=  4294967296 cpu:      3288.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.90143599D-01-3.77533679D+00 3.86631400D+00
 Polarizability= 1.83973801D+02-3.86550743D-01 1.48437825D+02
                 1.83328499D-01 1.33717852D+00 1.36603891D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000175124    0.000032705    0.000106361
      2        6          -0.000016217    0.000237177    0.000040161
      3        6           0.000047776   -0.000008407    0.000220591
      4        1           0.000074878    0.000027341    0.000018948
      5        1           0.000030784   -0.000021006    0.000067499
      6        1           0.000040734    0.000094555    0.000086077
      7        7           0.000190994    0.000153083   -0.000017759
      8        1           0.000066841    0.000006695   -0.000067477
      9        1          -0.000026052   -0.000267867    0.000357416
     10        1          -0.000190391   -0.000161874   -0.000144407
     11        8          -0.000008239   -0.000105596   -0.000110461
     12        1          -0.000128739    0.000007635    0.000110554
     13        8          -0.000555517   -0.000211838   -0.000195676
     14       29           0.000449648    0.000046923   -0.000430344
     15       17           0.000010770    0.000040657    0.000024991
     16        6           0.000019641    0.000097358   -0.000063684
     17        6           0.000313678   -0.000095127   -0.000019691
     18        6          -0.000064188   -0.000042191    0.000045669
     19        1          -0.000145552    0.000188810   -0.000057328
     20        1          -0.000030411   -0.000003537    0.000063489
     21        1           0.000007111   -0.000013419   -0.000001805
     22        7           0.000092008    0.000149161   -0.000256893
     23        1          -0.000105115   -0.000117809   -0.000009810
     24        1          -0.000125405   -0.000078535   -0.000206090
     25        1           0.000048026    0.000133467    0.000024643
     26        8           0.000032911    0.000016821    0.000158034
     27        1           0.000026475    0.000014107    0.000038715
     28        8          -0.000231571   -0.000119290    0.000218277
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000555517 RMS     0.000151098
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 19:43:22 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000486330 RMS     0.000131069
 Search for a local minimum.
 Step number  20 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13107D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.81D-04 DEPred=-3.34D-04 R= 1.44D+00
 TightC=F SS=  1.41D+00  RLast= 6.04D-01 DXNew= 4.2426D-01 1.8131D+00
 Trust test= 1.44D+00 RLast= 6.04D-01 DXMaxT set to 4.24D-01
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0  0  0
     Eigenvalues ---   -0.00027   0.00100   0.00179   0.00276   0.00290
     Eigenvalues ---    0.00302   0.00321   0.00402   0.00906   0.01104
     Eigenvalues ---    0.01311   0.01411   0.01710   0.01820   0.02015
     Eigenvalues ---    0.02651   0.02791   0.03092   0.03473   0.03707
     Eigenvalues ---    0.03975   0.04042   0.04235   0.04715   0.04742
     Eigenvalues ---    0.04777   0.04796   0.04911   0.04927   0.04961
     Eigenvalues ---    0.05184   0.05337   0.05664   0.05835   0.06334
     Eigenvalues ---    0.07852   0.08140   0.09144   0.09597   0.12816
     Eigenvalues ---    0.12937   0.13355   0.13444   0.13457   0.15864
     Eigenvalues ---    0.16098   0.16283   0.16961   0.17650   0.17974
     Eigenvalues ---    0.21124   0.21261   0.23907   0.25166   0.29690
     Eigenvalues ---    0.30323   0.31429   0.31524   0.33411   0.33979
     Eigenvalues ---    0.35877   0.35955   0.36060   0.36120   0.36246
     Eigenvalues ---    0.36659   0.36978   0.37202   0.47035   0.47072
     Eigenvalues ---    0.48001   0.48029   0.51054   0.51542   0.55305
     Eigenvalues ---    0.56071   0.81117   0.82751
 Eigenvalue     1 is  -2.66D-04 should be greater than     0.000000 Eigenvector:
                          D46       D45       D47       D52       D49
   1                    0.23666   0.22441   0.22008   0.21975   0.21055
                          D51       D87       D88       D84       D85
   1                    0.20751  -0.20652  -0.20600  -0.20545  -0.20493
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.67521997D-04 EMin=-2.66186042D-04
 Quintic linear search produced a step of  0.05652.
 Iteration  1 RMS(Cart)=  0.14784709 RMS(Int)=  0.01389756
 Iteration  2 RMS(Cart)=  0.02907510 RMS(Int)=  0.00136998
 Iteration  3 RMS(Cart)=  0.00072975 RMS(Int)=  0.00123141
 Iteration  4 RMS(Cart)=  0.00000435 RMS(Int)=  0.00123140
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00123140
 ITry= 1 IFail=0 DXMaxC= 8.17D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86556   0.00034  -0.00005   0.00129   0.00354   2.86910
    R2        2.45892  -0.00008  -0.00010   0.00002  -0.00008   2.45885
    R3        2.30468   0.00049   0.00011   0.00076   0.00196   2.30664
    R4        2.87669   0.00025  -0.00043  -0.00128  -0.00171   2.87499
    R5        2.77990  -0.00015   0.00008  -0.00015   0.00106   2.78095
    R6        2.05749  -0.00004   0.00007   0.00002   0.00009   2.05757
    R7        2.04880   0.00002   0.00002   0.00014   0.00015   2.04895
    R8        2.05203  -0.00005  -0.00010  -0.00053  -0.00063   2.05141
    R9        2.05249  -0.00002   0.00003   0.00003   0.00006   2.05256
   R10        1.91317  -0.00036   0.00009  -0.00042  -0.00034   1.91284
   R11        1.90841  -0.00013  -0.00002   0.00014   0.00012   1.90853
   R12        3.88040  -0.00003   0.00058  -0.04063  -0.04186   3.83854
   R13        1.81350  -0.00007  -0.00004   0.00004   0.00000   1.81350
   R14        3.80812  -0.00020   0.00029   0.01995   0.01884   3.82696
   R15        4.59065  -0.00002   0.00024   0.03267   0.03292   4.62357
   R16        3.85692  -0.00003   0.00029   0.01843   0.01886   3.87578
   R17        3.83188   0.00000   0.00001  -0.02158  -0.01989   3.81200
   R18        2.85218  -0.00016   0.00010  -0.00111  -0.00227   2.84991
   R19        2.45505  -0.00017   0.00006  -0.00266  -0.00260   2.45245
   R20        2.30885  -0.00002   0.00010   0.00206   0.00251   2.31136
   R21        2.87493   0.00024   0.00009  -0.00055  -0.00046   2.87446
   R22        2.78555  -0.00009   0.00008  -0.00482  -0.00624   2.77931
   R23        2.05540   0.00013  -0.00007   0.00371   0.00365   2.05904
   R24        2.05266   0.00012  -0.00004  -0.00013  -0.00018   2.05249
   R25        2.04896   0.00007  -0.00003   0.00015   0.00012   2.04908
   R26        2.04717   0.00000   0.00000   0.00059   0.00059   2.04776
   R27        1.91192  -0.00007   0.00007   0.00169   0.00176   1.91368
   R28        1.90798   0.00001  -0.00003   0.00016   0.00013   1.90810
   R29        1.82131  -0.00004   0.00000   0.00023   0.00023   1.82154
    A1        2.10042  -0.00004   0.00021  -0.00105  -0.00128   2.09914
    A2        2.11148   0.00012  -0.00042  -0.00112  -0.00065   2.11083
    A3        2.07061  -0.00008   0.00021   0.00191   0.00165   2.07226
    A4        1.99864   0.00042   0.00021   0.01157   0.01150   2.01014
    A5        1.86611  -0.00019  -0.00030  -0.00159  -0.00101   1.86510
    A6        1.82704  -0.00012  -0.00046  -0.00673  -0.00746   1.81958
    A7        1.97909  -0.00010   0.00087  -0.00303  -0.00263   1.97646
    A8        1.91270  -0.00012  -0.00010   0.00012   0.00026   1.91296
    A9        1.87008   0.00011  -0.00033  -0.00136  -0.00183   1.86825
   A10        1.90091   0.00007   0.00043  -0.00289  -0.00246   1.89845
   A11        1.94650   0.00002   0.00035   0.00017   0.00052   1.94701
   A12        1.95185   0.00014  -0.00087   0.00446   0.00359   1.95545
   A13        1.89735  -0.00005  -0.00033  -0.00049  -0.00082   1.89653
   A14        1.86234  -0.00012   0.00010  -0.00110  -0.00099   1.86135
   A15        1.90229  -0.00006   0.00031  -0.00034  -0.00004   1.90225
   A16        1.91882  -0.00005  -0.00015   0.00274   0.00372   1.92255
   A17        1.91237   0.00004  -0.00010  -0.00100  -0.00031   1.91207
   A18        1.91105   0.00017  -0.00125  -0.00155  -0.00605   1.90500
   A19        1.85513   0.00001   0.00031   0.00110   0.00090   1.85602
   A20        1.90777   0.00008   0.00122   0.01280   0.01482   1.92259
   A21        1.95794  -0.00026   0.00005  -0.01372  -0.01265   1.94530
   A22        1.98683  -0.00026  -0.00002  -0.00446  -0.00448   1.98235
   A23        2.00539  -0.00020  -0.00019  -0.01534  -0.01878   1.98660
   A24        1.40191   0.00013  -0.00021   0.00594   0.00915   1.41106
   A25        1.76206  -0.00030  -0.00064  -0.06806  -0.06777   1.69429
   A26        1.76535  -0.00003   0.00233   0.01151   0.01255   1.77790
   A27        2.73810   0.00039   0.00120   0.13595   0.13672   2.87482
   A28        1.72831  -0.00003   0.00036   0.02842   0.02928   1.75759
   A29        2.81238  -0.00003   0.00059  -0.05956  -0.05934   2.75305
   A30        1.57593   0.00007  -0.00123   0.01247   0.02103   1.59696
   A31        1.73017   0.00005  -0.00136   0.03152   0.03024   1.76042
   A32        1.76907  -0.00006  -0.00094  -0.07047  -0.07017   1.69891
   A33        1.41651  -0.00007   0.00001  -0.00995  -0.01434   1.40217
   A34        2.00794  -0.00015  -0.00016   0.00939   0.01064   2.01858
   A35        2.13508   0.00008   0.00014  -0.00919  -0.01185   2.12322
   A36        2.13963   0.00007   0.00002  -0.00024   0.00118   2.14081
   A37        1.97808   0.00012  -0.00040   0.01404   0.01545   1.99353
   A38        1.87780  -0.00008   0.00008  -0.01233  -0.01594   1.86186
   A39        1.82971  -0.00003   0.00032  -0.00675  -0.00612   1.82359
   A40        1.97984   0.00008   0.00005   0.01532   0.01679   1.99663
   A41        1.91024  -0.00014   0.00009  -0.00266  -0.00330   1.90694
   A42        1.87984   0.00003  -0.00011  -0.01054  -0.01015   1.86970
   A43        1.93682   0.00034  -0.00005   0.01070   0.01065   1.94747
   A44        1.90556  -0.00007   0.00003  -0.00097  -0.00094   1.90461
   A45        1.92953  -0.00009  -0.00002  -0.00347  -0.00349   1.92605
   A46        1.89947  -0.00009   0.00005  -0.00190  -0.00187   1.89761
   A47        1.89681  -0.00010  -0.00003  -0.00318  -0.00321   1.89360
   A48        1.89493   0.00001   0.00002  -0.00141  -0.00140   1.89353
   A49        1.93439   0.00008  -0.00063  -0.02805  -0.03165   1.90274
   A50        1.91500   0.00005   0.00014   0.00128   0.00199   1.91699
   A51        1.92499  -0.00006   0.00060   0.02649   0.02802   1.95301
   A52        1.91755   0.00000  -0.00002   0.00783   0.00843   1.92598
   A53        1.91577  -0.00010  -0.00005  -0.00584  -0.00440   1.91137
   A54        1.85454   0.00003   0.00000  -0.00033  -0.00100   1.85354
   A55        1.93619  -0.00007   0.00003  -0.00114  -0.00111   1.93508
   A56        1.98912  -0.00003  -0.00046  -0.00136  -0.00217   1.98695
    D1        0.66523   0.00005  -0.00687  -0.02114  -0.02818   0.63705
    D2        2.87311   0.00007  -0.00583  -0.01809  -0.02414   2.84897
    D3       -1.42964   0.00005  -0.00655  -0.02328  -0.02990  -1.45954
    D4       -2.51634  -0.00006  -0.00686  -0.02900  -0.03574  -2.55208
    D5       -0.30847  -0.00005  -0.00582  -0.02595  -0.03170  -0.34017
    D6        1.67197  -0.00006  -0.00654  -0.03114  -0.03746   1.63451
    D7       -0.06081  -0.00002  -0.00198   0.00436   0.00253  -0.05828
    D8        3.11984   0.00008  -0.00198   0.01210   0.00997   3.12981
    D9       -0.04032   0.00016   0.00276   0.01322   0.01511  -0.02521
   D10        3.06196   0.00005   0.00277   0.00543   0.00760   3.06956
   D11        3.10057  -0.00001   0.00270   0.01871   0.02175   3.12232
   D12        1.00657   0.00000   0.00261   0.02109   0.02404   1.03060
   D13       -1.12864  -0.00003   0.00259   0.01820   0.02111  -1.10753
   D14        0.95244   0.00000   0.00225   0.01398   0.01591   0.96835
   D15       -1.14157   0.00001   0.00216   0.01636   0.01820  -1.12337
   D16        3.00641  -0.00002   0.00213   0.01346   0.01527   3.02169
   D17       -1.13612   0.00001   0.00217   0.01761   0.01977  -1.11635
   D18        3.05306   0.00002   0.00209   0.01999   0.02206   3.07512
   D19        0.91786  -0.00001   0.00206   0.01709   0.01913   0.93699
   D20       -1.61616  -0.00023   0.00495   0.01304   0.01819  -1.59797
   D21        2.63429  -0.00024   0.00473   0.01070   0.01513   2.64942
   D22        0.48003  -0.00005   0.00558   0.02953   0.03497   0.51500
   D23        0.60331   0.00009   0.00560   0.02471   0.03051   0.63382
   D24       -1.42942   0.00008   0.00537   0.02237   0.02744  -1.40198
   D25        2.69949   0.00027   0.00622   0.04119   0.04729   2.74678
   D26        2.71603  -0.00005   0.00577   0.02204   0.02796   2.74398
   D27        0.68330  -0.00006   0.00555   0.01970   0.02489   0.70819
   D28       -1.47097   0.00013   0.00640   0.03853   0.04474  -1.42623
   D29       -0.41428   0.00000  -0.00365  -0.01985  -0.02399  -0.43827
   D30        1.28594   0.00004  -0.00323   0.02041   0.01695   1.30289
   D31        3.06107   0.00001  -0.00422   0.03972   0.03460   3.09567
   D32       -1.58864  -0.00009   0.00137   0.08814   0.09053  -1.49811
   D33        1.68865   0.00010  -0.00384  -0.00954  -0.01398   1.67467
   D34       -2.89431   0.00014  -0.00342   0.03072   0.02696  -2.86735
   D35       -1.11918   0.00011  -0.00441   0.05003   0.04461  -1.07458
   D36        0.51429   0.00000   0.00118   0.09845   0.10054   0.61483
   D37       -2.54143   0.00000  -0.00266  -0.00829  -0.01116  -2.55259
   D38       -0.84121   0.00004  -0.00224   0.03197   0.02979  -0.81142
   D39        0.93392   0.00001  -0.00324   0.05128   0.04743   0.98136
   D40        2.56739  -0.00009   0.00236   0.09969   0.10336   2.67076
   D41        0.26081  -0.00016   0.00068   0.00444   0.00614   0.26695
   D42       -1.47897   0.00013   0.00142   0.07743   0.07844  -1.40053
   D43        1.93936   0.00015   0.00718   0.04883   0.05523   1.99459
   D44        3.03179   0.00018   0.00255   0.14572   0.14465  -3.10675
   D45        3.04942   0.00045   0.00396   0.26800   0.27108  -2.96269
   D46        0.92863   0.00036   0.00431   0.27567   0.27961   1.20824
   D47       -1.10852   0.00033   0.00388   0.25975   0.26272  -0.84580
   D48        1.43173   0.00011  -0.00221   0.23561   0.23360   1.66533
   D49       -0.68905   0.00003  -0.00186   0.24328   0.24213  -0.44692
   D50       -2.72620   0.00000  -0.00229   0.22735   0.22524  -2.50096
   D51       -1.43303   0.00014   0.00350   0.20716   0.21044  -1.22259
   D52        2.72937   0.00005   0.00385   0.21482   0.21898   2.94834
   D53        0.69221   0.00002   0.00342   0.19890   0.20209   0.89430
   D54        0.31561   0.00005   0.00271   0.12979   0.13205   0.44766
   D55       -1.80518  -0.00003   0.00306   0.13746   0.14058  -1.66459
   D56        2.44085  -0.00006   0.00263   0.12154   0.12369   2.56455
   D57       -1.91533   0.00013  -0.00975  -0.10970  -0.12073  -2.03606
   D58       -3.05700   0.00000  -0.00511  -0.01326  -0.01721  -3.07421
   D59        1.49365   0.00001  -0.00516  -0.04214  -0.04732   1.44633
   D60       -0.21011  -0.00003  -0.00389  -0.08190  -0.08605  -0.29616
   D61       -0.76257   0.00008  -0.00189   0.11750   0.11581  -0.64676
   D62       -2.96589  -0.00006  -0.00173   0.09709   0.09529  -2.87060
   D63        1.31961  -0.00004  -0.00179   0.11759   0.11624   1.43586
   D64        2.41333   0.00014  -0.00200   0.11869   0.11685   2.53017
   D65        0.21000   0.00000  -0.00185   0.09828   0.09633   0.30633
   D66       -1.78768   0.00002  -0.00191   0.11878   0.11728  -1.67040
   D67       -3.08584   0.00003   0.00049  -0.00332  -0.00280  -3.08864
   D68        0.02136  -0.00002   0.00060  -0.00471  -0.00414   0.01722
   D69        0.05371   0.00003   0.00432   0.01227   0.01717   0.07088
   D70       -3.05099   0.00009   0.00420   0.01338   0.01812  -3.03287
   D71       -1.07653  -0.00004   0.00065   0.02385   0.02551  -1.05102
   D72        3.11302  -0.00009   0.00060   0.02016   0.02177   3.13479
   D73        1.02949   0.00000   0.00057   0.02462   0.02619   1.05567
   D74        1.07154   0.00002   0.00049   0.03062   0.03010   1.10164
   D75       -1.02209  -0.00003   0.00044   0.02693   0.02636  -0.99574
   D76       -3.10563   0.00006   0.00040   0.03139   0.03078  -3.07485
   D77       -3.11190   0.00002   0.00044   0.02544   0.02590  -3.08600
   D78        1.07765  -0.00003   0.00039   0.02176   0.02216   1.09981
   D79       -1.00588   0.00006   0.00036   0.02621   0.02658  -0.97930
   D80       -0.35546  -0.00004  -0.00144  -0.14960  -0.15015  -0.50561
   D81        1.76382   0.00007  -0.00170  -0.16116  -0.16268   1.60114
   D82       -2.48610   0.00004  -0.00174  -0.16042  -0.16157  -2.64768
   D83       -2.55774  -0.00020  -0.00102  -0.16925  -0.16987  -2.72761
   D84       -0.43846  -0.00009  -0.00128  -0.18082  -0.18240  -0.62086
   D85        1.59480  -0.00011  -0.00132  -0.18007  -0.18130   1.41350
   D86        1.60855  -0.00010  -0.00109  -0.16827  -0.16918   1.43937
   D87       -2.55535   0.00001  -0.00135  -0.17983  -0.18172  -2.73707
   D88       -0.52209  -0.00002  -0.00139  -0.17909  -0.18061  -0.70270
         Item               Value     Threshold  Converged?
 Maximum Force            0.000486     0.000450     NO 
 RMS     Force            0.000131     0.000300     YES
 Maximum Displacement     0.817087     0.001800     NO 
 RMS     Displacement     0.164853     0.001200     NO 
 Predicted change in Energy=-7.106898D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 19:43:27 2021, MaxMem=  4294967296 cpu:        58.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.753419   -0.289255   -1.019400
      2          6           0        2.900539    0.226948    0.400814
      3          6           0        4.140160    1.070777    0.657485
      4          1           0        4.131239    1.398653    1.690942
      5          1           0        4.166880    1.945845    0.015629
      6          1           0        5.055616    0.502844    0.519106
      7          7           0        1.646415    0.920619    0.734954
      8          1           0        2.939188   -0.674067    1.010904
      9          1           0        1.719515    1.903592    0.504667
     10          1           0        1.489016    0.873143    1.731433
     11          8           0        3.802819   -0.653866   -1.696786
     12          1           0        4.629337   -0.511646   -1.230316
     13          8           0        1.652005   -0.417233   -1.529719
     14         29           0        0.118914    0.070991   -0.299898
     15         17           0       -0.055548   -1.968449    1.040447
     16          6           0       -2.395011   -0.203553   -1.379163
     17          6           0       -2.730891    0.475623   -0.075211
     18          6           0       -3.940261    1.395632   -0.144183
     19          1           0       -3.792510    2.196511   -0.862819
     20          1           0       -4.110664    1.832343    0.833576
     21          1           0       -4.823493    0.836388   -0.429475
     22          7           0       -1.497627    1.127254    0.391196
     23          1           0       -2.940928   -0.343150    0.612335
     24          1           0       -1.454287    2.081252    0.054264
     25          1           0       -1.506975    1.184668    1.399243
     26          8           0       -3.410248   -0.565768   -2.101889
     27          1           0       -3.119230   -1.032721   -2.893343
     28          8           0       -1.238109   -0.428174   -1.706493
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518262   0.000000
     3  C    2.566063   1.521377   0.000000
     4  H    3.477552   2.133528   1.084258   0.000000
     5  H    2.839864   2.169469   1.085558   1.762771   0.000000
     6  H    2.880023   2.175883   1.086166   1.740731   1.767934
     7  N    2.401461   1.471617   2.499463   2.704954   2.814474
     8  H    2.074783   1.088821   2.147492   2.485881   3.059696
     9  H    2.863619   2.053469   2.564460   2.734707   2.496105
    10  H    3.242987   2.044630   2.867227   2.694280   3.356432
    11  O    1.301166   2.447421   2.937820   3.974594   3.134231
    12  H    1.900792   2.488946   2.511404   3.525775   2.793834
    13  O    1.220622   2.387628   3.631660   4.451595   3.781116
    14  Cu   2.754647   2.872761   4.252831   4.671710   4.472210
    15  Cl   3.866906   3.737292   5.194952   5.411996   5.848149
    16  C    5.161696   5.603258   6.962781   7.388135   7.044415
    17  C    5.617311   5.656982   6.935589   7.145635   7.053301
    18  C    6.957744   6.961277   8.126586   8.277487   8.127362
    19  H    7.003766   7.090335   8.155112   8.363257   8.011641
    20  H    7.419592   7.205661   8.287768   8.297718   8.318634
    21  H    7.682752   7.792398   9.032358   9.219519   9.069499
    22  N    4.697624   4.489377   5.644355   5.783349   5.735659
    23  H    5.923770   5.873031   7.221013   7.362934   7.491094
    24  H    4.947408   4.745845   5.716884   5.860268   5.622930
    25  H    5.115979   4.619553   5.696780   5.649808   5.889517
    26  O    6.264107   6.835054   8.203724   8.667095   8.258629
    27  H    6.209059   6.976809   8.350558   8.916083   8.391745
    28  O    4.052615   4.690238   6.063087   6.611335   6.149437
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441479   0.000000
     8  H    2.471084   2.071337   0.000000
     9  H    3.618269   1.012230   2.896240   0.000000
    10  H    3.785168   1.009950   2.239648   1.618614   0.000000
    11  O    2.796008   3.611433   2.842156   3.965746   4.408870
    12  H    2.066732   3.848571   2.811770   4.160601   4.533345
    13  O    4.077842   2.630328   2.859645   3.086991   3.510947
    14  Cu   5.022777   2.031267   3.198008   2.562747   2.578164
    15  Cl   5.701148   3.367005   3.262628   4.293088   3.307232
    16  C    7.721027   4.697487   5.864084   4.991813   5.091242
    17  C    7.809202   4.473834   5.886529   4.709720   4.607558
    18  C    9.064371   5.675338   7.276310   5.719448   5.767839
    19  H    9.114140   5.810566   7.554258   5.686672   6.031249
    20  H    9.267532   5.829659   7.484247   5.839884   5.751750
    21  H    9.930148   6.574397   8.038369   6.694960   6.672229
    22  N    6.584166   3.169522   4.828470   3.311432   3.283419
    23  H    8.041710   4.759817   5.902891   5.174859   4.728228
    24  H    6.714632   3.380053   5.273477   3.210521   3.596589
    25  H    6.656359   3.233399   4.834674   3.424522   3.030405
    26  O    8.926500   5.985555   7.072238   6.261497   6.384952
    27  H    8.990599   6.300115   7.216384   6.601656   6.801235
    28  O    6.740256   4.012528   4.989440   4.367367   4.577113
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959663   0.000000
    13  O    2.170232   2.993838   0.000000
    14  Cu   4.005979   4.642097   2.025140   0.000000
    15  Cl   4.909946   5.406180   3.453659   2.446687   0.000000
    16  C    6.222279   7.032677   4.055448   2.749547   3.800324
    17  C    6.826025   7.515446   4.703462   2.887144   3.791522
    18  C    8.158817   8.846208   6.039836   4.272683   5.273650
    19  H    8.155316   8.854190   6.076114   4.487088   5.910516
    20  H    8.672208   9.281248   6.622244   4.719794   5.561725
    21  H    8.845348   9.581990   6.686866   5.003000   5.723730
    22  N    5.968818   6.546372   3.999442   2.050977   3.476276
    23  H    7.134893   7.793116   5.068423   3.219676   3.339205
    24  H    6.179337   6.736746   4.289577   2.577118   4.396488
    25  H    6.415568   6.888134   4.596092   2.602090   3.489631
    26  O    7.224971   8.086872   5.096650   4.013430   4.805810
    27  H    7.034916   7.942132   5.000298   4.292985   5.073110
    28  O    5.045987   5.887328   2.895535   2.017223   3.364012
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508107   0.000000
    18  C    2.543691   1.521101   0.000000
    19  H    2.824876   2.169981   1.086129   0.000000
    20  H    3.461872   2.137840   1.084328   1.763972   0.000000
    21  H    2.807296   2.152821   1.083625   1.760866   1.759360
    22  N    2.389669   1.470747   2.514978   2.825306   2.742410
    23  H    2.069681   1.089598   2.143443   3.057966   2.479919
    24  H    2.856573   2.055366   2.586411   2.514282   2.779501
    25  H    3.230373   2.043216   2.889213   3.371116   2.742018
    26  O    1.297782   2.377698   2.821457   3.051493   3.854669
    27  H    1.872098   3.219903   3.758839   3.873536   4.804317
    28  O    1.223119   2.388792   3.615066   3.758420   4.451231
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.437948   0.000000
    23  H    2.453718   2.072223   0.000000
    24  H    3.624257   1.012677   2.898150   0.000000
    25  H    3.803262   1.009725   2.238230   1.617284   0.000000
    26  O    2.600052   3.569302   2.763483   3.934653   4.352517
    27  H    3.531109   4.252444   3.577301   4.599701   5.093376
    28  O    4.010595   2.624310   2.878156   3.073144   3.509864
                   26         27         28
    26  O    0.000000
    27  H    0.963917   0.000000
    28  O    2.212116   2.304931   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.70D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.571570    0.856378    0.385041
      2          6           0        2.826321   -0.589954   -0.000114
      3          6           0        4.060051   -1.219547    0.629261
      4          1           0        4.131221   -2.250698    0.301729
      5          1           0        4.007635   -1.202256    1.713414
      6          1           0        4.975287   -0.728332    0.311760
      7          7           0        1.587235   -1.331698    0.282971
      8          1           0        2.941810   -0.562815   -1.082453
      9          1           0        1.613507   -1.709214    1.221801
     10          1           0        1.517548   -2.123628   -0.339917
     11          8           0        3.568280    1.675811    0.552766
     12          1           0        4.427716    1.259024    0.459961
     13          8           0        1.434200    1.285609    0.494890
     14         29           0       -0.000030   -0.081256    0.075536
     15         17           0       -0.002990   -0.001089   -2.369836
     16          6           0       -2.589139    0.818700    0.291412
     17          6           0       -2.829852   -0.653695    0.071188
     18          6           0       -4.065217   -1.195982    0.773717
     19          1           0       -4.001691   -1.066679    1.850249
     20          1           0       -4.162622   -2.253607    0.555298
     21          1           0       -4.954208   -0.688362    0.418385
     22          7           0       -1.579177   -1.343061    0.422876
     23          1           0       -2.957600   -0.750743   -1.006535
     24          1           0       -1.590936   -1.618656    1.397260
     25          1           0       -1.503271   -2.197034   -0.110521
     26          8           0       -3.652605    1.561025    0.338655
     27          1           0       -3.418219    2.491138    0.433994
     28          8           0       -1.459035    1.278142    0.379725
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9603149      0.2942271      0.2865252
 Leave Link  202 at Thu Jul  1 19:43:27 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.3931004089 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2194
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.58D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.83%
 GePol: Cavity surface area                          =    295.694 Ang**2
 GePol: Cavity volume                                =    305.037 Ang**3
 Leave Link  301 at Thu Jul  1 19:43:27 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.29D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.10D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 19:43:28 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 19:43:28 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998277    0.058642   -0.002027    0.000286 Ang=   6.73 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05120815340    
 Leave Link  401 at Thu Jul  1 19:43:32 2021, MaxMem=  4294967296 cpu:        51.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14440908.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2167.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.74D-15 for   1557    619.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2167.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.22D-12 for   1537   1531.
 E= -2747.52523003197    
 DIIS: error= 6.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52523003197     IErMin= 1 ErrMin= 6.15D-03
 ErrMax= 6.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-01 BMatP= 2.02D-01
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.84D-03 MaxDP=5.12D-01              OVMax= 4.61D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.72D-03    CP:  1.02D+00
 E= -2747.58701363603     Delta-E=       -0.061783604060 Rises=F Damp=F
 DIIS: error= 1.10D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58701363603     IErMin= 2 ErrMin= 1.10D-03
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-03 BMatP= 2.02D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com: -0.108D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.07D-04 MaxDP=7.74D-02 DE=-6.18D-02 OVMax= 1.07D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.86D-04    CP:  1.02D+00  1.09D+00
 E= -2747.58937371660     Delta-E=       -0.002360080570 Rises=F Damp=F
 DIIS: error= 2.56D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58937371660     IErMin= 3 ErrMin= 2.56D-04
 ErrMax= 2.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 4.36D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03
 Coeff-Com: -0.243D-01 0.147D+00 0.877D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.242D-01 0.147D+00 0.877D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.03D-04 MaxDP=2.17D-02 DE=-2.36D-03 OVMax= 4.02D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.77D-04    CP:  1.02D+00  1.10D+00  1.05D+00
 E= -2747.58947646594     Delta-E=       -0.000102749337 Rises=F Damp=F
 DIIS: error= 2.68D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58947646594     IErMin= 3 ErrMin= 2.56D-04
 ErrMax= 2.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 4.01D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03
 Coeff-Com:  0.955D-03-0.694D-01 0.493D+00 0.575D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.953D-03-0.693D-01 0.492D+00 0.577D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.01D-04 MaxDP=2.65D-02 DE=-1.03D-04 OVMax= 3.07D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.65D-05    CP:  1.02D+00  1.10D+00  1.14D+00  4.80D-01
 E= -2747.58954866577     Delta-E=       -0.000072199829 Rises=F Damp=F
 DIIS: error= 2.23D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58954866577     IErMin= 5 ErrMin= 2.23D-04
 ErrMax= 2.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 3.22D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03
 Coeff-Com:  0.204D-02-0.401D-01 0.149D+00 0.234D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.204D-02-0.400D-01 0.149D+00 0.234D+00 0.655D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.18D-05 MaxDP=7.05D-03 DE=-7.22D-05 OVMax= 2.71D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.36D-05    CP:  1.02D+00  1.10D+00  1.17D+00  6.17D-01  1.01D+00
 E= -2747.58957239728     Delta-E=       -0.000023731507 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58957239728     IErMin= 6 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 2.96D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com:  0.378D-03 0.895D-02-0.110D+00-0.115D+00 0.217D+00 0.999D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.377D-03 0.894D-02-0.109D+00-0.115D+00 0.217D+00 0.999D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.15D-05 MaxDP=6.93D-03 DE=-2.37D-05 OVMax= 4.58D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.89D-05    CP:  1.02D+00  1.10D+00  1.20D+00  5.90D-01  1.51D+00
                    CP:  1.72D+00
 E= -2747.58960612532     Delta-E=       -0.000033728043 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58960612532     IErMin= 7 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.76D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com: -0.147D-02 0.301D-01-0.110D+00-0.174D+00-0.474D+00 0.723D-01
 Coeff-Com:  0.166D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.147D-02 0.301D-01-0.110D+00-0.173D+00-0.474D+00 0.722D-01
 Coeff:      0.166D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.33D-02 DE=-3.37D-05 OVMax= 8.58D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.02D-05    CP:  1.02D+00  1.09D+00  1.24D+00  6.64D-01  2.26D+00
                    CP:  3.00D+00  2.14D+00
 E= -2747.58965982600     Delta-E=       -0.000053700675 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58965982600     IErMin= 8 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 1.28D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com: -0.135D-02 0.965D-02 0.491D-01 0.120D-01-0.521D+00-0.103D+01
 Coeff-Com:  0.989D+00 0.149D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.135D-02 0.963D-02 0.491D-01 0.120D-01-0.520D+00-0.102D+01
 Coeff:      0.988D+00 0.149D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=2.05D-02 DE=-5.37D-05 OVMax= 1.27D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  1.02D+00  1.09D+00  1.31D+00  7.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58971780709     Delta-E=       -0.000057981093 Rises=F Damp=F
 DIIS: error= 9.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58971780709     IErMin= 9 ErrMin= 9.71D-05
 ErrMax= 9.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 8.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-03-0.207D-01 0.125D+00 0.155D+00 0.987D-01-0.667D+00
 Coeff-Com: -0.896D+00 0.922D+00 0.128D+01
 Coeff:      0.448D-03-0.207D-01 0.125D+00 0.155D+00 0.987D-01-0.667D+00
 Coeff:     -0.896D+00 0.922D+00 0.128D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.10D-04 MaxDP=2.17D-02 DE=-5.80D-05 OVMax= 1.28D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.08D-04    CP:  1.02D+00  1.09D+00  1.38D+00  8.10D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2747.58974714178     Delta-E=       -0.000029334687 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58974714178     IErMin=10 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-07 BMatP= 4.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-03-0.108D-01 0.410D-01 0.592D-01 0.144D+00-0.324D-01
 Coeff-Com: -0.597D+00 0.680D-01 0.525D+00 0.802D+00
 Coeff:      0.494D-03-0.108D-01 0.410D-01 0.592D-01 0.144D+00-0.324D-01
 Coeff:     -0.597D+00 0.680D-01 0.525D+00 0.802D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.11D-05 MaxDP=5.38D-03 DE=-2.93D-05 OVMax= 3.12D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.02D+00  1.09D+00  1.39D+00  8.19D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.87D+00  1.23D+00
 E= -2747.58974960850     Delta-E=       -0.000002466720 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58974960850     IErMin=11 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 9.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.475D-02-0.259D-01-0.383D-01-0.191D-01 0.110D+00
 Coeff-Com:  0.235D+00-0.211D+00-0.272D+00-0.334D-01 0.125D+01
 Coeff:     -0.130D-03 0.475D-02-0.259D-01-0.383D-01-0.191D-01 0.110D+00
 Coeff:      0.235D+00-0.211D+00-0.272D+00-0.334D-01 0.125D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.81D-05 MaxDP=3.07D-03 DE=-2.47D-06 OVMax= 1.30D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.95D-06    CP:  1.02D+00  1.09D+00  1.40D+00  8.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.32D+00
                    CP:  2.17D+00
 E= -2747.58975030206     Delta-E=       -0.000000693561 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58975030206     IErMin=12 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 2.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03 0.258D-02-0.108D-01-0.176D-01-0.184D-01 0.236D-02
 Coeff-Com:  0.159D+00-0.677D-01-0.125D+00-0.149D+00 0.413D+00 0.813D+00
 Coeff:     -0.103D-03 0.258D-02-0.108D-01-0.176D-01-0.184D-01 0.236D-02
 Coeff:      0.159D+00-0.677D-01-0.125D+00-0.149D+00 0.413D+00 0.813D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.24D-06 MaxDP=8.63D-04 DE=-6.94D-07 OVMax= 4.77D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.29D-06    CP:  1.02D+00  1.09D+00  1.40D+00  7.96D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  2.38D+00  1.29D+00
 E= -2747.58975055648     Delta-E=       -0.000000254420 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58975055648     IErMin=13 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-04-0.178D-02 0.957D-02 0.148D-01 0.881D-02-0.397D-01
 Coeff-Com: -0.898D-01 0.725D-01 0.106D+00 0.135D-01-0.492D+00 0.460D-01
 Coeff-Com:  0.135D+01
 Coeff:      0.492D-04-0.178D-02 0.957D-02 0.148D-01 0.881D-02-0.397D-01
 Coeff:     -0.898D-01 0.725D-01 0.106D+00 0.135D-01-0.492D+00 0.460D-01
 Coeff:      0.135D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.01D-06 MaxDP=8.64D-04 DE=-2.54D-07 OVMax= 4.65D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.34D-06    CP:  1.02D+00  1.09D+00  1.40D+00  7.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  2.48D+00  1.58D+00  2.75D+00
 E= -2747.58975086325     Delta-E=       -0.000000306776 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58975086325     IErMin=14 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-04-0.856D-03 0.161D-02 0.594D-02-0.451D-02 0.650D-01
 Coeff-Com: -0.107D+00 0.367D-01 0.304D-01 0.122D+00-0.425D+00-0.104D+01
 Coeff-Com: -0.270D+00 0.259D+01
 Coeff:      0.507D-04-0.856D-03 0.161D-02 0.594D-02-0.451D-02 0.650D-01
 Coeff:     -0.107D+00 0.367D-01 0.304D-01 0.122D+00-0.425D+00-0.104D+01
 Coeff:     -0.270D+00 0.259D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=1.93D-03 DE=-3.07D-07 OVMax= 1.22D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  1.02D+00  1.09D+00  1.40D+00  7.87D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  2.88D+00  2.38D+00  3.00D+00  2.62D+00
 E= -2747.58975138374     Delta-E=       -0.000000520484 Rises=F Damp=F
 DIIS: error= 6.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58975138374     IErMin=15 ErrMin= 6.24D-06
 ErrMax= 6.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 6.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.767D-05 0.647D-03-0.453D-02-0.586D-02-0.497D-02 0.491D-01
 Coeff-Com:  0.124D-02-0.249D-01-0.407D-01 0.378D-01 0.788D-01-0.408D+00
 Coeff-Com: -0.739D+00 0.102D+01 0.104D+01
 Coeff:     -0.767D-05 0.647D-03-0.453D-02-0.586D-02-0.497D-02 0.491D-01
 Coeff:      0.124D-02-0.249D-01-0.407D-01 0.378D-01 0.788D-01-0.408D+00
 Coeff:     -0.739D+00 0.102D+01 0.104D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.06D-06 MaxDP=8.96D-04 DE=-5.20D-07 OVMax= 6.04D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  1.02D+00  1.09D+00  1.40D+00  7.83D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  2.93D+00  2.65D+00  3.00D+00  3.00D+00  1.56D+00
 E= -2747.58975148054     Delta-E=       -0.000000096806 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58975148054     IErMin=16 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 1.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04 0.557D-03-0.293D-02-0.461D-02-0.512D-03 0.998D-02
 Coeff-Com:  0.270D-01-0.261D-01-0.297D-01-0.102D-01 0.196D+00 0.941D-01
 Coeff-Com: -0.342D+00-0.241D+00 0.544D+00 0.786D+00
 Coeff:     -0.158D-04 0.557D-03-0.293D-02-0.461D-02-0.512D-03 0.998D-02
 Coeff:      0.270D-01-0.261D-01-0.297D-01-0.102D-01 0.196D+00 0.941D-01
 Coeff:     -0.342D+00-0.241D+00 0.544D+00 0.786D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=3.02D-04 DE=-9.68D-08 OVMax= 1.95D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.55D-07    CP:  1.02D+00  1.09D+00  1.40D+00  7.84D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  2.83D+00  2.66D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.61D+00
 E= -2747.58975149066     Delta-E=       -0.000000010116 Rises=F Damp=F
 DIIS: error= 4.45D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58975149066     IErMin=17 ErrMin= 4.45D-07
 ErrMax= 4.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-10 BMatP= 6.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05 0.963D-04-0.503D-03-0.523D-03-0.523D-03-0.217D-03
 Coeff-Com:  0.625D-02-0.503D-02-0.598D-02-0.595D-02 0.669D-01 0.922D-01
 Coeff-Com: -0.197D-01-0.234D+00 0.220D-01 0.260D+00 0.825D+00
 Coeff:     -0.307D-05 0.963D-04-0.503D-03-0.523D-03-0.523D-03-0.217D-03
 Coeff:      0.625D-02-0.503D-02-0.598D-02-0.595D-02 0.669D-01 0.922D-01
 Coeff:     -0.197D-01-0.234D+00 0.220D-01 0.260D+00 0.825D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=2.38D-04 DE=-1.01D-08 OVMax= 3.24D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.48D-07    CP:  1.02D+00  1.09D+00  1.40D+00  7.86D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  2.76D+00  2.62D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.77D+00  1.34D+00
 E= -2747.58975149138     Delta-E=       -0.000000000725 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58975149138     IErMin=18 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 9.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05-0.621D-04 0.335D-03 0.732D-03-0.983D-03-0.138D-03
 Coeff-Com: -0.416D-02 0.471D-02 0.271D-02 0.123D-03-0.276D-01-0.125D-03
 Coeff-Com:  0.635D-01 0.124D-01-0.112D+00-0.123D+00 0.154D+00 0.103D+01
 Coeff:      0.135D-05-0.621D-04 0.335D-03 0.732D-03-0.983D-03-0.138D-03
 Coeff:     -0.416D-02 0.471D-02 0.271D-02 0.123D-03-0.276D-01-0.125D-03
 Coeff:      0.635D-01 0.124D-01-0.112D+00-0.123D+00 0.154D+00 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.21D-07 MaxDP=9.26D-05 DE=-7.25D-10 OVMax= 7.82D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.02D+00  1.09D+00  1.40D+00  7.86D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  2.74D+00  2.61D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.85D+00  1.48D+00  1.31D+00
 E= -2747.58975149154     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58975149154     IErMin=19 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-06-0.223D-04 0.141D-03 0.198D-03-0.205D-03-0.131D-03
 Coeff-Com: -0.145D-02 0.182D-02 0.127D-02 0.116D-03-0.152D-01-0.944D-02
 Coeff-Com:  0.172D-01 0.295D-01-0.271D-01-0.567D-01-0.539D-01 0.248D+00
 Coeff-Com:  0.866D+00
 Coeff:      0.424D-06-0.223D-04 0.141D-03 0.198D-03-0.205D-03-0.131D-03
 Coeff:     -0.145D-02 0.182D-02 0.127D-02 0.116D-03-0.152D-01-0.944D-02
 Coeff:      0.172D-01 0.295D-01-0.271D-01-0.567D-01-0.539D-01 0.248D+00
 Coeff:      0.866D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.38D-08 MaxDP=1.09D-05 DE=-1.54D-10 OVMax= 1.74D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.50D-08    CP:  1.02D+00  1.09D+00  1.40D+00  7.86D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  2.74D+00  2.61D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.85D+00  1.47D+00  1.31D+00  1.21D+00
 E= -2747.58975149148     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 9.30D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58975149154     IErMin=20 ErrMin= 9.30D-08
 ErrMax= 9.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-07 0.309D-05-0.104D-04-0.606D-04 0.112D-03-0.578D-04
 Coeff-Com:  0.253D-03-0.255D-03-0.117D-04-0.169D-04 0.271D-03-0.246D-02
 Coeff-Com: -0.532D-02 0.552D-02 0.104D-01 0.474D-02-0.353D-01-0.949D-01
 Coeff-Com:  0.217D+00 0.900D+00
 Coeff:     -0.677D-07 0.309D-05-0.104D-04-0.606D-04 0.112D-03-0.578D-04
 Coeff:      0.253D-03-0.255D-03-0.117D-04-0.169D-04 0.271D-03-0.246D-02
 Coeff:     -0.532D-02 0.552D-02 0.104D-01 0.474D-02-0.353D-01-0.949D-01
 Coeff:      0.217D+00 0.900D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=6.70D-06 DE= 5.28D-11 OVMax= 1.62D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58975149131     Delta-E=        0.000000000173 Rises=F Damp=F
 DIIS: error= 8.38D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58975149154     IErMin=20 ErrMin= 8.38D-08
 ErrMax= 8.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 5.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-05-0.433D-04-0.659D-04 0.109D-03 0.498D-04 0.430D-03
 Coeff-Com: -0.644D-03-0.346D-03 0.510D-04 0.497D-02 0.213D-02-0.681D-02
 Coeff-Com: -0.780D-02 0.110D-01 0.188D-01 0.816D-02-0.104D+00-0.228D+00
 Coeff-Com:  0.233D+00 0.107D+01
 Coeff:      0.587D-05-0.433D-04-0.659D-04 0.109D-03 0.498D-04 0.430D-03
 Coeff:     -0.644D-03-0.346D-03 0.510D-04 0.497D-02 0.213D-02-0.681D-02
 Coeff:     -0.780D-02 0.110D-01 0.188D-01 0.816D-02-0.104D+00-0.228D+00
 Coeff:      0.233D+00 0.107D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.73D-08 MaxDP=1.79D-05 DE= 1.73D-10 OVMax= 1.96D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.69D-08    CP:  1.00D+00
 E= -2747.58975149135     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 7.11D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58975149154     IErMin=20 ErrMin= 7.11D-08
 ErrMax= 7.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 2.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-06 0.298D-04-0.937D-04 0.480D-04-0.131D-03 0.184D-03
 Coeff-Com: -0.109D-06-0.268D-04-0.469D-03 0.146D-02 0.385D-02-0.306D-02
 Coeff-Com: -0.708D-02-0.434D-02 0.194D-01 0.647D-01-0.954D-01-0.537D+00
 Coeff-Com: -0.151D+00 0.171D+01
 Coeff:      0.238D-06 0.298D-04-0.937D-04 0.480D-04-0.131D-03 0.184D-03
 Coeff:     -0.109D-06-0.268D-04-0.469D-03 0.146D-02 0.385D-02-0.306D-02
 Coeff:     -0.708D-02-0.434D-02 0.194D-01 0.647D-01-0.954D-01-0.537D+00
 Coeff:     -0.151D+00 0.171D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.36D-08 MaxDP=1.34D-05 DE=-3.91D-11 OVMax= 3.07D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  1.78D+00
 E= -2747.58975149130     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 5.24D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58975149154     IErMin=20 ErrMin= 5.24D-08
 ErrMax= 5.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.717D-06-0.790D-04 0.991D-04-0.855D-04 0.248D-03-0.149D-05
 Coeff-Com: -0.113D-03-0.290D-02-0.183D-02 0.333D-02 0.650D-02-0.598D-02
 Coeff-Com: -0.122D-01-0.880D-02 0.625D-01 0.171D+00-0.978D-01-0.753D+00
 Coeff-Com: -0.200D+00 0.184D+01
 Coeff:      0.717D-06-0.790D-04 0.991D-04-0.855D-04 0.248D-03-0.149D-05
 Coeff:     -0.113D-03-0.290D-02-0.183D-02 0.333D-02 0.650D-02-0.598D-02
 Coeff:     -0.122D-01-0.880D-02 0.625D-01 0.171D+00-0.978D-01-0.753D+00
 Coeff:     -0.200D+00 0.184D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.69D-08 MaxDP=1.40D-05 DE= 5.18D-11 OVMax= 3.78D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.17D-08    CP:  1.00D+00  1.38D+00  1.68D+00
 E= -2747.58975149139     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 2.99D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58975149154     IErMin=20 ErrMin= 2.99D-08
 ErrMax= 2.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-13 BMatP= 9.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-04 0.604D-05-0.849D-04 0.927D-05 0.105D-03 0.103D-03
 Coeff-Com: -0.733D-03-0.117D-02 0.618D-04 0.271D-02-0.151D-03-0.229D-02
 Coeff-Com: -0.532D-02-0.536D-03 0.548D-01 0.157D+00-0.649D-01-0.720D+00
 Coeff-Com:  0.322D+00 0.126D+01
 Coeff:      0.411D-04 0.604D-05-0.849D-04 0.927D-05 0.105D-03 0.103D-03
 Coeff:     -0.733D-03-0.117D-02 0.618D-04 0.271D-02-0.151D-03-0.229D-02
 Coeff:     -0.532D-02-0.536D-03 0.548D-01 0.157D+00-0.649D-01-0.720D+00
 Coeff:      0.322D+00 0.126D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.16D-08 MaxDP=4.50D-06 DE=-9.28D-11 OVMax= 2.39D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  1.00D+00  1.22D+00  2.16D+00  1.40D+00
 E= -2747.58975149124     Delta-E=        0.000000000155 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58975149154     IErMin=20 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 4.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.711D-04 0.972D-04-0.693D-04-0.834D-05 0.366D-04 0.981D-03
 Coeff-Com:  0.246D-03-0.151D-02-0.136D-02 0.248D-02 0.383D-02 0.403D-03
 Coeff-Com: -0.264D-01-0.486D-01 0.959D-01 0.299D+00-0.123D+00-0.736D+00
 Coeff-Com:  0.302D+00 0.123D+01
 Coeff:     -0.711D-04 0.972D-04-0.693D-04-0.834D-05 0.366D-04 0.981D-03
 Coeff:      0.246D-03-0.151D-02-0.136D-02 0.248D-02 0.383D-02 0.403D-03
 Coeff:     -0.264D-01-0.486D-01 0.959D-01 0.299D+00-0.123D+00-0.736D+00
 Coeff:      0.302D+00 0.123D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=3.50D-06 DE= 1.55D-10 OVMax= 1.55D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.59D-09    CP:  1.00D+00  1.33D+00  2.50D+00  1.46D+00  1.81D+00
 E= -2747.58975149130     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 6.26D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58975149154     IErMin=20 ErrMin= 6.26D-09
 ErrMax= 6.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-14 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-04-0.650D-04-0.659D-04-0.340D-04 0.841D-03 0.762D-03
 Coeff-Com: -0.866D-03-0.209D-02 0.164D-02 0.337D-02 0.223D-02-0.156D-01
 Coeff-Com: -0.454D-01-0.163D-01 0.150D+00 0.226D+00-0.408D+00-0.336D+00
 Coeff-Com:  0.358D+00 0.108D+01
 Coeff:      0.509D-04-0.650D-04-0.659D-04-0.340D-04 0.841D-03 0.762D-03
 Coeff:     -0.866D-03-0.209D-02 0.164D-02 0.337D-02 0.223D-02-0.156D-01
 Coeff:     -0.454D-01-0.163D-01 0.150D+00 0.226D+00-0.408D+00-0.336D+00
 Coeff:      0.358D+00 0.108D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.51D-06 DE=-5.91D-11 OVMax= 7.26D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.18D-09    CP:  1.00D+00  1.46D+00  2.58D+00  1.52D+00  1.93D+00
                    CP:  1.46D+00
 E= -2747.58975149129     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.98D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58975149154     IErMin=20 ErrMin= 1.98D-09
 ErrMax= 1.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-15 BMatP= 5.42D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.749D-05-0.142D-04-0.268D-04 0.410D-04 0.266D-03 0.124D-03
 Coeff-Com: -0.534D-03-0.941D-04 0.303D-03 0.116D-02 0.158D-02-0.413D-02
 Coeff-Com: -0.274D-01-0.195D-01 0.898D-01 0.349D-01-0.126D+00-0.167D+00
 Coeff-Com:  0.202D+00 0.102D+01
 Coeff:      0.749D-05-0.142D-04-0.268D-04 0.410D-04 0.266D-03 0.124D-03
 Coeff:     -0.534D-03-0.941D-04 0.303D-03 0.116D-02 0.158D-02-0.413D-02
 Coeff:     -0.274D-01-0.195D-01 0.898D-01 0.349D-01-0.126D+00-0.167D+00
 Coeff:      0.202D+00 0.102D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.71D-09 MaxDP=6.57D-07 DE= 2.73D-12 OVMax= 1.96D-07

 Error on total polarization charges =  0.01463
 SCF Done:  E(UBHandHLYP) =  -2747.58975149     A.U. after   27 cycles
            NFock= 27  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739171606794D+03 PE=-9.644087826951D+03 EE= 2.588933368257D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 19:47:28 2021, MaxMem=  4294967296 cpu:      3751.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18637836D+03


 **** Warning!!: The largest beta MO coefficient is  0.18957259D+03

 Leave Link  801 at Thu Jul  1 19:47:28 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 19:47:30 2021, MaxMem=  4294967296 cpu:        13.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 19:47:30 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 19:51:47 2021, MaxMem=  4294967296 cpu:      4086.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 2.02D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 7.06D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-01 6.33D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-03 6.10D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-05 7.97D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-07 3.69D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-09 3.78D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.14D-11 3.19D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.66D-13 2.47D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.19D-15 2.40D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.80D-16 2.68D-09.
      3 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D-15 4.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.56 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 20:09:01 2021, MaxMem=  4294967296 cpu:     16491.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Thu Jul  1 20:09:10 2021, MaxMem=  4294967296 cpu:       151.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 20:09:10 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 20:12:36 2021, MaxMem=  4294967296 cpu:      3285.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.16181869D-01-3.20374312D+00 4.06983000D+00
 Polarizability= 1.85206075D+02-5.64642287D-01 1.48727629D+02
                 5.33586176D-02 1.75024037D-01 1.35751666D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000393383   -0.000129882   -0.000091088
      2        6          -0.000053689   -0.000097548   -0.000499984
      3        6           0.000148305    0.000064749    0.000056762
      4        1           0.000130380    0.000124277   -0.000071460
      5        1           0.000106145    0.000073197   -0.000200454
      6        1          -0.000073098   -0.000195914    0.000025363
      7        7           0.000393121   -0.000032061   -0.000142216
      8        1          -0.000170741    0.000122660    0.000183171
      9        1          -0.000011064    0.000119608   -0.000081525
     10        1          -0.000158619   -0.000263528    0.000000440
     11        8          -0.000138016    0.000002310    0.000347644
     12        1           0.000168773    0.000081410   -0.000317390
     13        8           0.000920196    0.000473061    0.000846342
     14       29          -0.001233918   -0.000529565   -0.000192874
     15       17           0.000133559    0.000225830   -0.000006513
     16        6           0.000345534   -0.000024237   -0.000014887
     17        6          -0.001192736   -0.000269769   -0.000145575
     18        6           0.000251978    0.000036907   -0.000329565
     19        1           0.000574320   -0.000161456    0.000082425
     20        1          -0.000134978   -0.000057689    0.000186787
     21        1           0.000026777   -0.000043913    0.000064289
     22        7           0.000497717    0.000443028    0.001511098
     23        1           0.000415908    0.000456143   -0.000432896
     24        1          -0.000236941   -0.000443659   -0.000044306
     25        1          -0.000050917    0.000241351    0.000094592
     26        8           0.000212930    0.000073522   -0.000039496
     27        1          -0.000097670   -0.000116229    0.000013792
     28        8          -0.000379872   -0.000172603   -0.000802475
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001511098 RMS     0.000373237
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 20:12:36 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000809704 RMS     0.000225578
 Search for a local minimum.
 Step number  21 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22558D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.24D-04 DEPred=-7.11D-04 R=-3.16D-01
 Trust test=-3.16D-01 RLast= 1.03D+00 DXMaxT set to 2.12D-01
 ITU= -1  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0  0
 ITU=  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.71058.
 Iteration  1 RMS(Cart)=  0.11674283 RMS(Int)=  0.00586905
 Iteration  2 RMS(Cart)=  0.01081414 RMS(Int)=  0.00025210
 Iteration  3 RMS(Cart)=  0.00003936 RMS(Int)=  0.00025140
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00025140
 ITry= 1 IFail=0 DXMaxC= 5.80D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86910  -0.00034  -0.00252   0.00000  -0.00299   2.86610
    R2        2.45885  -0.00002   0.00005   0.00000   0.00005   2.45890
    R3        2.30664  -0.00069  -0.00139   0.00000  -0.00162   2.30503
    R4        2.87499   0.00026   0.00121   0.00000   0.00121   2.87620
    R5        2.78095   0.00023  -0.00075   0.00000  -0.00097   2.77998
    R6        2.05757   0.00000  -0.00006   0.00000  -0.00006   2.05751
    R7        2.04895  -0.00003  -0.00011   0.00000  -0.00011   2.04884
    R8        2.05141   0.00018   0.00044   0.00000   0.00044   2.05185
    R9        2.05256   0.00004  -0.00004   0.00000  -0.00004   2.05251
   R10        1.91284   0.00013   0.00024   0.00000   0.00024   1.91308
   R11        1.90853   0.00004  -0.00008   0.00000  -0.00008   1.90845
   R12        3.83854   0.00018   0.02974   0.00000   0.03011   3.86865
   R13        1.81350   0.00000   0.00000   0.00000   0.00000   1.81350
   R14        3.82696  -0.00012  -0.01339   0.00000  -0.01311   3.81385
   R15        4.62357  -0.00020  -0.02339   0.00000  -0.02339   4.60018
   R16        3.87578   0.00032  -0.01340   0.00000  -0.01344   3.86235
   R17        3.81200   0.00052   0.01413   0.00000   0.01379   3.82578
   R18        2.84991   0.00007   0.00161   0.00000   0.00187   2.85178
   R19        2.45245  -0.00006   0.00185   0.00000   0.00185   2.45430
   R20        2.31136  -0.00045  -0.00178   0.00000  -0.00185   2.30951
   R21        2.87446  -0.00071   0.00033   0.00000   0.00033   2.87479
   R22        2.77931   0.00025   0.00444   0.00000   0.00474   2.78405
   R23        2.05904  -0.00070  -0.00259   0.00000  -0.00259   2.05645
   R24        2.05249  -0.00009   0.00013   0.00000   0.00013   2.05261
   R25        2.04908   0.00016  -0.00009   0.00000  -0.00009   2.04899
   R26        2.04776  -0.00002  -0.00042   0.00000  -0.00042   2.04734
   R27        1.91368  -0.00041  -0.00125   0.00000  -0.00125   1.91243
   R28        1.90810   0.00011  -0.00009   0.00000  -0.00009   1.90801
   R29        1.82154   0.00002  -0.00016   0.00000  -0.00016   1.82137
    A1        2.09914   0.00022   0.00091   0.00000   0.00101   2.10015
    A2        2.11083  -0.00004   0.00046   0.00000   0.00026   2.11109
    A3        2.07226  -0.00018  -0.00117   0.00000  -0.00107   2.07119
    A4        2.01014  -0.00044  -0.00817   0.00000  -0.00811   2.00203
    A5        1.86510  -0.00001   0.00072   0.00000   0.00053   1.86563
    A6        1.81958   0.00019   0.00530   0.00000   0.00535   1.82493
    A7        1.97646   0.00054   0.00187   0.00000   0.00197   1.97843
    A8        1.91296   0.00002  -0.00018   0.00000  -0.00023   1.91273
    A9        1.86825  -0.00032   0.00130   0.00000   0.00132   1.86957
   A10        1.89845   0.00032   0.00175   0.00000   0.00174   1.90020
   A11        1.94701   0.00006  -0.00037   0.00000  -0.00037   1.94665
   A12        1.95545  -0.00035  -0.00255   0.00000  -0.00255   1.95289
   A13        1.89653  -0.00009   0.00058   0.00000   0.00058   1.89711
   A14        1.86135  -0.00001   0.00071   0.00000   0.00071   1.86206
   A15        1.90225   0.00008   0.00003   0.00000   0.00003   1.90228
   A16        1.92255   0.00008  -0.00264   0.00000  -0.00285   1.91970
   A17        1.91207   0.00002   0.00022   0.00000   0.00005   1.91212
   A18        1.90500  -0.00007   0.00430   0.00000   0.00493   1.90993
   A19        1.85602   0.00007  -0.00064   0.00000  -0.00054   1.85548
   A20        1.92259  -0.00010  -0.01053   0.00000  -0.01070   1.91190
   A21        1.94530   0.00000   0.00899   0.00000   0.00879   1.95409
   A22        1.98235   0.00055   0.00318   0.00000   0.00318   1.98553
   A23        1.98660   0.00037   0.01335   0.00000   0.01400   2.00060
   A24        1.41106  -0.00025  -0.00650   0.00000  -0.00719   1.40387
   A25        1.69429   0.00018   0.04816   0.00000   0.04799   1.74228
   A26        1.77790   0.00002  -0.00892   0.00000  -0.00868   1.76922
   A27        2.87482  -0.00046  -0.09715   0.00000  -0.09713   2.77769
   A28        1.75759  -0.00005  -0.02080   0.00000  -0.02093   1.73665
   A29        2.75305   0.00019   0.04216   0.00000   0.04223   2.79528
   A30        1.59696  -0.00001  -0.01495   0.00000  -0.01693   1.58003
   A31        1.76042  -0.00010  -0.02149   0.00000  -0.02149   1.73893
   A32        1.69891   0.00024   0.04986   0.00000   0.04962   1.74852
   A33        1.40217   0.00012   0.01019   0.00000   0.01108   1.41325
   A34        2.01858  -0.00003  -0.00756   0.00000  -0.00785   2.01073
   A35        2.12322   0.00014   0.00842   0.00000   0.00900   2.13222
   A36        2.14081  -0.00010  -0.00084   0.00000  -0.00112   2.13969
   A37        1.99353  -0.00007  -0.01098   0.00000  -0.01134   1.98219
   A38        1.86186   0.00024   0.01133   0.00000   0.01208   1.87394
   A39        1.82359  -0.00010   0.00435   0.00000   0.00428   1.82787
   A40        1.99663  -0.00038  -0.01193   0.00000  -0.01221   1.98442
   A41        1.90694   0.00035   0.00234   0.00000   0.00249   1.90943
   A42        1.86970  -0.00001   0.00721   0.00000   0.00710   1.87680
   A43        1.94747  -0.00081  -0.00757   0.00000  -0.00757   1.93991
   A44        1.90461   0.00014   0.00067   0.00000   0.00067   1.90529
   A45        1.92605   0.00008   0.00248   0.00000   0.00248   1.92853
   A46        1.89761   0.00028   0.00133   0.00000   0.00133   1.89894
   A47        1.89360   0.00039   0.00228   0.00000   0.00228   1.89588
   A48        1.89353  -0.00006   0.00099   0.00000   0.00099   1.89453
   A49        1.90274  -0.00031   0.02249   0.00000   0.02312   1.92585
   A50        1.91699   0.00011  -0.00142   0.00000  -0.00154   1.91545
   A51        1.95301   0.00021  -0.01991   0.00000  -0.02011   1.93290
   A52        1.92598  -0.00026  -0.00599   0.00000  -0.00613   1.91985
   A53        1.91137   0.00032   0.00313   0.00000   0.00282   1.91419
   A54        1.85354  -0.00007   0.00071   0.00000   0.00085   1.85439
   A55        1.93508   0.00019   0.00079   0.00000   0.00079   1.93587
   A56        1.98695  -0.00011   0.00154   0.00000   0.00160   1.98856
    D1        0.63705  -0.00028   0.02002   0.00000   0.02005   0.65711
    D2        2.84897   0.00010   0.01715   0.00000   0.01720   2.86617
    D3       -1.45954  -0.00018   0.02125   0.00000   0.02126  -1.43828
    D4       -2.55208  -0.00020   0.02539   0.00000   0.02537  -2.52671
    D5       -0.34017   0.00018   0.02252   0.00000   0.02252  -0.31765
    D6        1.63451  -0.00010   0.02662   0.00000   0.02658   1.66109
    D7       -0.05828  -0.00013  -0.00179   0.00000  -0.00182  -0.06010
    D8        3.12981  -0.00022  -0.00708   0.00000  -0.00706   3.12276
    D9       -0.02521  -0.00024  -0.01074   0.00000  -0.01057  -0.03578
   D10        3.06956  -0.00015  -0.00540   0.00000  -0.00528   3.06428
   D11        3.12232   0.00002  -0.01545   0.00000  -0.01552   3.10680
   D12        1.03060  -0.00011  -0.01708   0.00000  -0.01715   1.01346
   D13       -1.10753   0.00001  -0.01500   0.00000  -0.01507  -1.12259
   D14        0.96835  -0.00005  -0.01131   0.00000  -0.01124   0.95710
   D15       -1.12337  -0.00018  -0.01293   0.00000  -0.01287  -1.13624
   D16        3.02169  -0.00007  -0.01085   0.00000  -0.01079   3.01090
   D17       -1.11635  -0.00001  -0.01405   0.00000  -0.01404  -1.13039
   D18        3.07512  -0.00014  -0.01567   0.00000  -0.01567   3.05945
   D19        0.93699  -0.00002  -0.01359   0.00000  -0.01359   0.92340
   D20       -1.59797   0.00006  -0.01293   0.00000  -0.01298  -1.61095
   D21        2.64942  -0.00008  -0.01075   0.00000  -0.01070   2.63872
   D22        0.51500  -0.00006  -0.02485   0.00000  -0.02484   0.49016
   D23        0.63382  -0.00014  -0.02168   0.00000  -0.02172   0.61209
   D24       -1.40198  -0.00028  -0.01950   0.00000  -0.01944  -1.42142
   D25        2.74678  -0.00025  -0.03360   0.00000  -0.03358   2.71320
   D26        2.74398  -0.00001  -0.01986   0.00000  -0.01989   2.72409
   D27        0.70819  -0.00015  -0.01769   0.00000  -0.01762   0.69057
   D28       -1.42623  -0.00012  -0.03179   0.00000  -0.03175  -1.45799
   D29       -0.43827   0.00003   0.01705   0.00000   0.01716  -0.42111
   D30        1.30289  -0.00007  -0.01205   0.00000  -0.01200   1.29089
   D31        3.09567  -0.00013  -0.02459   0.00000  -0.02440   3.07127
   D32       -1.49811   0.00011  -0.06433   0.00000  -0.06463  -1.56274
   D33        1.67467   0.00002   0.00994   0.00000   0.01009   1.68475
   D34       -2.86735  -0.00008  -0.01916   0.00000  -0.01908  -2.88643
   D35       -1.07458  -0.00014  -0.03170   0.00000  -0.03148  -1.10605
   D36        0.61483   0.00010  -0.07144   0.00000  -0.07171   0.54312
   D37       -2.55259   0.00004   0.00793   0.00000   0.00800  -2.54458
   D38       -0.81142  -0.00006  -0.02116   0.00000  -0.02116  -0.83258
   D39        0.98136  -0.00012  -0.03371   0.00000  -0.03356   0.94780
   D40        2.67076   0.00012  -0.07345   0.00000  -0.07379   2.59697
   D41        0.26695   0.00019  -0.00436   0.00000  -0.00457   0.26237
   D42       -1.40053   0.00004  -0.05574   0.00000  -0.05568  -1.45622
   D43        1.99459  -0.00033  -0.03925   0.00000  -0.03913   1.95546
   D44       -3.10675  -0.00020  -0.10278   0.00000  -0.10206   3.07437
   D45       -2.96269  -0.00066  -0.19262   0.00000  -0.19248   3.12802
   D46        1.20824  -0.00022  -0.19869   0.00000  -0.19863   1.00961
   D47       -0.84580  -0.00033  -0.18668   0.00000  -0.18652  -1.03232
   D48        1.66533  -0.00012  -0.16599   0.00000  -0.16604   1.49930
   D49       -0.44692   0.00032  -0.17205   0.00000  -0.17219  -0.61911
   D50       -2.50096   0.00021  -0.16005   0.00000  -0.16008  -2.66104
   D51       -1.22259  -0.00049  -0.14954   0.00000  -0.14951  -1.37210
   D52        2.94834  -0.00005  -0.15560   0.00000  -0.15567   2.79267
   D53        0.89430  -0.00016  -0.14360   0.00000  -0.14355   0.75074
   D54        0.44766  -0.00021  -0.09383   0.00000  -0.09374   0.35392
   D55       -1.66459   0.00024  -0.09990   0.00000  -0.09990  -1.76449
   D56        2.56455   0.00013  -0.08789   0.00000  -0.08778   2.47677
   D57       -2.03606  -0.00019   0.08579   0.00000   0.08612  -1.94994
   D58       -3.07421  -0.00005   0.01223   0.00000   0.01198  -3.06223
   D59        1.44633  -0.00001   0.03363   0.00000   0.03361   1.47994
   D60       -0.29616   0.00012   0.06115   0.00000   0.06119  -0.23497
   D61       -0.64676  -0.00031  -0.08229   0.00000  -0.08233  -0.72909
   D62       -2.87060   0.00005  -0.06771   0.00000  -0.06770  -2.93831
   D63        1.43586   0.00001  -0.08260   0.00000  -0.08269   1.35317
   D64        2.53017  -0.00029  -0.08303   0.00000  -0.08307   2.44711
   D65        0.30633   0.00007  -0.06845   0.00000  -0.06845   0.23788
   D66       -1.67040   0.00003  -0.08334   0.00000  -0.08343  -1.75383
   D67       -3.08864   0.00010   0.00199   0.00000   0.00198  -3.08666
   D68        0.01722   0.00009   0.00294   0.00000   0.00295   0.02017
   D69        0.07088  -0.00013  -0.01220   0.00000  -0.01230   0.05858
   D70       -3.03287  -0.00011  -0.01288   0.00000  -0.01298  -3.04585
   D71       -1.05102  -0.00006  -0.01813   0.00000  -0.01833  -1.06935
   D72        3.13479   0.00002  -0.01547   0.00000  -0.01567   3.11912
   D73        1.05567  -0.00004  -0.01861   0.00000  -0.01881   1.03686
   D74        1.10164  -0.00010  -0.02139   0.00000  -0.02118   1.08046
   D75       -0.99574  -0.00003  -0.01873   0.00000  -0.01852  -1.01426
   D76       -3.07485  -0.00009  -0.02187   0.00000  -0.02166  -3.09651
   D77       -3.08600  -0.00012  -0.01841   0.00000  -0.01841  -3.10441
   D78        1.09981  -0.00004  -0.01575   0.00000  -0.01575   1.08406
   D79       -0.97930  -0.00011  -0.01889   0.00000  -0.01889  -0.99819
   D80       -0.50561   0.00012   0.10669   0.00000   0.10652  -0.39909
   D81        1.60114  -0.00009   0.11560   0.00000   0.11557   1.71671
   D82       -2.64768  -0.00014   0.11481   0.00000   0.11470  -2.53298
   D83       -2.72761   0.00030   0.12071   0.00000   0.12062  -2.60699
   D84       -0.62086   0.00008   0.12961   0.00000   0.12967  -0.49120
   D85        1.41350   0.00004   0.12883   0.00000   0.12880   1.54230
   D86        1.43937   0.00011   0.12022   0.00000   0.12018   1.55956
   D87       -2.73707  -0.00011   0.12912   0.00000   0.12923  -2.60784
   D88       -0.70270  -0.00016   0.12834   0.00000   0.12836  -0.57434
         Item               Value     Threshold  Converged?
 Maximum Force            0.000810     0.000450     NO 
 RMS     Force            0.000226     0.000300     YES
 Maximum Displacement     0.579688     0.001800     NO 
 RMS     Displacement     0.117074     0.001200     NO 
 Predicted change in Energy=-3.772156D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 20:12:40 2021, MaxMem=  4294967296 cpu:        54.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.736401   -0.342646   -0.974111
      2          6           0        2.906684    0.256096    0.408937
      3          6           0        4.115982    1.167323    0.563228
      4          1           0        4.126650    1.568413    1.570453
      5          1           0        4.084566    1.993833   -0.140222
      6          1           0        5.049272    0.627299    0.432656
      7          7           0        1.634906    0.911954    0.750372
      8          1           0        3.011017   -0.603839    1.068547
      9          1           0        1.663081    1.885907    0.475620
     10          1           0        1.508465    0.903429    1.752296
     11          8           0        3.776478   -0.716073   -1.661060
     12          1           0        4.612860   -0.525091   -1.231012
     13          8           0        1.626758   -0.524545   -1.446802
     14         29           0        0.099967   -0.030086   -0.223051
     15         17           0       -0.036419   -2.072304    1.094754
     16          6           0       -2.392542   -0.203214   -1.388124
     17          6           0       -2.762601    0.445033   -0.076556
     18          6           0       -3.865206    1.485609   -0.202012
     19          1           0       -3.562443    2.300875   -0.852778
     20          1           0       -4.089179    1.887072    0.779990
     21          1           0       -4.765653    1.037528   -0.604731
     22          7           0       -1.521492    0.966578    0.521882
     23          1           0       -3.108959   -0.375012    0.549384
     24          1           0       -1.433170    1.956008    0.328493
     25          1           0       -1.565208    0.877911    1.526708
     26          8           0       -3.394148   -0.506317   -2.157337
     27          1           0       -3.092375   -0.959218   -2.952813
     28          8           0       -1.234411   -0.457326   -1.684411
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516677   0.000000
     3  C    2.558645   1.522019   0.000000
     4  H    3.472714   2.135325   1.084200   0.000000
     5  H    2.823482   2.169956   1.085793   1.763281   0.000000
     6  H    2.875615   2.174635   1.086142   1.741123   1.768123
     7  N    2.400240   1.471104   2.501195   2.704120   2.822136
     8  H    2.077519   1.088788   2.147862   2.493036   3.059662
     9  H    2.867086   2.051165   2.557491   2.714523   2.500899
    10  H    3.239417   2.044179   2.877962   2.707428   3.377410
    11  O    1.301195   2.446741   2.934264   3.972930   3.122732
    12  H    1.902731   2.492133   2.516039   3.530916   2.795335
    13  O    1.219767   2.385661   3.619237   4.442270   3.753691
    14  Cu   2.759089   2.891188   4.263848   4.688927   4.469915
    15  Cl   3.867874   3.814924   5.293405   5.550879   5.919556
    16  C    5.147514   5.614462   6.931596   7.375073   6.952496
    17  C    5.627172   5.693171   6.945929   7.171918   7.020436
    18  C    6.893465   6.909664   8.024105   8.186468   7.966240
    19  H    6.832156   6.900916   7.889754   8.095103   7.686270
    20  H    7.391688   7.193042   8.239520   8.259917   8.226074
    21  H    7.636893   7.778362   8.959041   9.169860   8.913847
    22  N    4.699118   4.486232   5.641198   5.776090   5.737727
    23  H    6.040722   6.050288   7.387744   7.561318   7.604853
    24  H    4.936184   4.661599   5.609832   5.710018   5.537737
    25  H    5.123250   4.651223   5.769573   5.733756   5.995321
    26  O    6.245834   6.845986   8.161164   8.646579   8.139451
    27  H    6.186279   6.983341   8.297297   8.886123   8.254674
    28  O    4.035471   4.694650   6.026448   6.590807   6.056749
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440911   0.000000
     8  H    2.464659   2.071846   0.000000
     9  H    3.612787   1.012357   2.892634   0.000000
    10  H    3.788801   1.009907   2.235404   1.618354   0.000000
    11  O    2.794333   3.612728   2.837125   3.975192   4.406548
    12  H    2.070326   3.854763   2.803583   4.174530   4.536305
    13  O    4.070959   2.625104   2.872184   3.083392   3.505329
    14  Cu   5.035646   2.047200   3.235990   2.569532   2.599483
    15  Cl   5.795730   3.437691   3.382889   4.351903   3.416725
    16  C    7.706204   4.694369   5.949301   4.928087   5.128816
    17  C    7.830573   4.498877   5.978801   4.686969   4.668708
    18  C    8.978163   5.611359   7.298120   5.584029   5.747573
    19  H    8.866500   5.613521   7.439034   5.407674   5.869699
    20  H    9.231411   5.806624   7.529986   5.760307   5.765982
    21  H    9.878118   6.543641   8.122226   6.573852   6.703590
    22  N    6.580122   3.165128   4.827907   3.314937   3.270863
    23  H    8.220401   4.919444   6.146219   5.281057   4.939839
    24  H    6.618034   3.268199   5.181824   3.100538   3.433417
    25  H    6.709031   3.293111   4.831907   3.541566   3.082046
    26  O    8.904184   5.979770   7.172306   6.183103   6.427148
    27  H    8.959065   6.289836   7.317720   6.516383   6.839242
    28  O    6.718858   4.004507   5.062006   4.307196   4.602823
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959661   0.000000
    13  O    2.168844   2.993889   0.000000
    14  Cu   4.006892   4.650508   2.018204   0.000000
    15  Cl   4.896126   5.423915   3.408991   2.434310   0.000000
    16  C    6.196315   7.014552   4.032551   2.756804   3.899935
    17  C    6.827765   7.528037   4.699376   2.905425   3.891146
    18  C    8.085268   8.773788   5.979289   4.245040   5.385161
    19  H    7.975905   8.658217   5.938322   4.386705   5.945622
    20  H    8.637341   9.251386   6.591391   4.714926   5.674557
    21  H    8.784017   9.528406   6.634160   4.995972   5.909734
    22  N    5.972021   6.551945   4.001330   2.043867   3.430514
    23  H    7.239588   7.925833   5.141414   3.318559   3.552286
    24  H    6.183751   6.718809   4.320646   2.568906   4.331901
    25  H    6.421546   6.909556   4.582280   2.580488   3.350753
    26  O    7.190839   8.060435   5.070966   4.022076   4.929783
    27  H    6.993489   7.907194   4.972648   4.301852   5.192362
    28  O    5.017619   5.865214   2.871805   2.024518   3.430320
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509099   0.000000
    18  C    2.535296   1.521274   0.000000
    19  H    2.815267   2.164814   1.086196   0.000000
    20  H    3.456674   2.138448   1.084281   1.764827   0.000000
    21  H    2.790126   2.154585   1.083405   1.762183   1.759772
    22  N    2.403178   1.473258   2.507272   2.799199   2.739881
    23  H    2.072850   1.088227   2.144391   3.054845   2.476092
    24  H    2.920515   2.052924   2.533280   2.459296   2.694992
    25  H    3.217073   2.047337   2.940707   3.416976   2.818940
    26  O    1.298759   2.373514   2.830718   3.100085   3.852178
    27  H    1.873382   3.217690   3.760499   3.906317   4.798834
    28  O    1.222140   2.394748   3.590764   3.703920   4.440628
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434949   0.000000
    23  H    2.464120   2.078623   0.000000
    24  H    3.580497   1.012014   2.879360   0.000000
    25  H    3.848553   1.009677   2.215433   1.617234   0.000000
    26  O    2.583615   3.585314   2.724870   4.010964   4.339734
    27  H    3.507184   4.271986   3.550628   4.692384   5.076749
    28  O    3.983713   2.641524   2.917285   3.148884   3.493361
                   26         27         28
    26  O    0.000000
    27  H    0.963830   0.000000
    28  O    2.211453   2.304944   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.557935    0.823810    0.433808
      2          6           0        2.833369   -0.615142    0.041553
      3          6           0        4.023172   -1.250243    0.746930
      4          1           0        4.112000   -2.281758    0.425098
      5          1           0        3.903397   -1.231373    1.825932
      6          1           0        4.957052   -0.760690    0.486331
      7          7           0        1.577927   -1.357935    0.231999
      8          1           0        3.022817   -0.575321   -1.029887
      9          1           0        1.551474   -1.760607    1.160450
     10          1           0        1.542329   -2.133018   -0.414445
     11          8           0        3.543035    1.643176    0.660356
     12          1           0        4.408430    1.232082    0.605181
     13          8           0        1.416405    1.248369    0.500811
     14         29           0       -0.008693   -0.086810   -0.008643
     15         17           0        0.036450    0.180580   -2.427802
     16          6           0       -2.589317    0.797649    0.388946
     17          6           0       -2.859723   -0.644564    0.036410
     18          6           0       -4.000478   -1.261588    0.831541
     19          1           0       -3.782505   -1.259510    1.895639
     20          1           0       -4.147510   -2.285645    0.506959
     21          1           0       -4.919322   -0.712122    0.665476
     22          7           0       -1.586421   -1.374618    0.163738
     23          1           0       -3.123178   -0.626628   -1.019292
     24          1           0       -1.546163   -1.846926    1.057872
     25          1           0       -1.536953   -2.097067   -0.539873
     26          8           0       -3.646227    1.533446    0.557228
     27          1           0       -3.403414    2.449849    0.731055
     28          8           0       -1.455252    1.245600    0.471793
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9269178      0.2936630      0.2889070
 Leave Link  202 at Thu Jul  1 20:12:40 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.1269463131 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.86D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       5.93%
 GePol: Cavity surface area                          =    298.265 Ang**2
 GePol: Cavity volume                                =    306.045 Ang**3
 Leave Link  301 at Thu Jul  1 20:12:40 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.36D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 20:12:41 2021, MaxMem=  4294967296 cpu:        10.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 20:12:42 2021, MaxMem=  4294967296 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999671    0.025653   -0.000554   -0.000046 Ang=   2.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999452   -0.033081    0.001461   -0.000349 Ang=  -3.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.89D-01
 Max alpha theta=  4.417 degrees.
 Max  beta theta=  6.095 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 20:12:46 2021, MaxMem=  4294967296 cpu:        57.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2153.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1642    747.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.62D-12 for   2182   1950.
 E= -2747.59006882514    
 DIIS: error= 5.76D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59006882514     IErMin= 1 ErrMin= 5.76D-04
 ErrMax= 5.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-04 BMatP= 6.18D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.76D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.812 Goal=   None    Shift=    0.000
 Gap=   233.088 Goal=   None    Shift=    0.000
 RMSDP=1.49D-03 MaxDP=2.83D-01              OVMax= 1.32D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.85D-04    CP:  1.02D+00
 E= -2747.59012605510     Delta-E=       -0.000057229961 Rises=F Damp=F
 DIIS: error= 3.94D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59012605510     IErMin= 2 ErrMin= 3.94D-05
 ErrMax= 3.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 6.18D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-01 0.989D+00
 Coeff:      0.112D-01 0.989D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=2.75D-02 DE=-5.72D-05 OVMax= 3.83D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.81D-05    CP:  1.02D+00  1.08D+00
 E= -2747.59012655608     Delta-E=       -0.000000500986 Rises=F Damp=F
 DIIS: error= 3.99D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59012655608     IErMin= 2 ErrMin= 3.94D-05
 ErrMax= 3.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-01 0.511D+00 0.502D+00
 Coeff:     -0.127D-01 0.511D+00 0.502D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=1.47D-03 DE=-5.01D-07 OVMax= 2.22D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.02D+00  1.09D+00  7.29D-01
 E= -2747.59012888230     Delta-E=       -0.000002326215 Rises=F Damp=F
 DIIS: error= 7.76D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59012888230     IErMin= 4 ErrMin= 7.76D-06
 ErrMax= 7.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-02 0.863D-01 0.134D+00 0.783D+00
 Coeff:     -0.382D-02 0.863D-01 0.134D+00 0.783D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.95D-03 DE=-2.33D-06 OVMax= 6.06D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.99D-06    CP:  1.02D+00  1.09D+00  7.71D-01  7.80D-01
 E= -2747.59012892137     Delta-E=       -0.000000039076 Rises=F Damp=F
 DIIS: error= 7.56D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59012892137     IErMin= 5 ErrMin= 7.56D-06
 ErrMax= 7.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 2.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-04-0.429D-01-0.120D-01 0.457D+00 0.598D+00
 Coeff:      0.664D-04-0.429D-01-0.120D-01 0.457D+00 0.598D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.20D-06 MaxDP=5.35D-04 DE=-3.91D-08 OVMax= 5.25D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  1.02D+00  1.09D+00  7.68D-01  9.63D-01  6.31D-01
 E= -2747.59012894869     Delta-E=       -0.000000027316 Rises=F Damp=F
 DIIS: error= 6.86D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59012894869     IErMin= 6 ErrMin= 6.86D-06
 ErrMax= 6.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-03-0.190D-01-0.117D-01 0.109D+00 0.187D+00 0.734D+00
 Coeff:      0.235D-03-0.190D-01-0.117D-01 0.109D+00 0.187D+00 0.734D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=2.13D-04 DE=-2.73D-08 OVMax= 4.84D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.39D-07    CP:  1.02D+00  1.09D+00  7.77D-01  9.60D-01  7.13D-01
                    CP:  9.82D-01
 E= -2747.59012896045     Delta-E=       -0.000000011764 Rises=F Damp=F
 DIIS: error= 6.50D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59012896045     IErMin= 7 ErrMin= 6.50D-06
 ErrMax= 6.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-04 0.148D-01 0.231D-02-0.179D+00-0.229D+00 0.225D+00
 Coeff-Com:  0.117D+01
 Coeff:      0.238D-04 0.148D-01 0.231D-02-0.179D+00-0.229D+00 0.225D+00
 Coeff:      0.117D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.30D-04 DE=-1.18D-08 OVMax= 8.94D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.21D-07    CP:  1.02D+00  1.09D+00  7.72D-01  9.74D-01  6.71D-01
                    CP:  1.56D+00  1.91D+00
 E= -2747.59012897983     Delta-E=       -0.000000019380 Rises=F Damp=F
 DIIS: error= 5.64D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59012897983     IErMin= 8 ErrMin= 5.64D-06
 ErrMax= 5.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-09 BMatP= 8.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-03 0.291D-01 0.145D-01-0.203D+00-0.316D+00-0.823D+00
 Coeff-Com:  0.606D+00 0.169D+01
 Coeff:     -0.267D-03 0.291D-01 0.145D-01-0.203D+00-0.316D+00-0.823D+00
 Coeff:      0.606D+00 0.169D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=2.80D-04 DE=-1.94D-08 OVMax= 1.88D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.02D+00  1.09D+00  7.65D-01  9.62D-01  7.24D-01
                    CP:  2.37D+00  3.00D+00  2.61D+00
 E= -2747.59012901165     Delta-E=       -0.000000031819 Rises=F Damp=F
 DIIS: error= 3.98D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59012901165     IErMin= 9 ErrMin= 3.98D-06
 ErrMax= 3.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 6.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-03 0.204D-02 0.569D-02 0.594D-01 0.490D-01-0.717D+00
 Coeff-Com: -0.729D+00 0.753D+00 0.158D+01
 Coeff:     -0.184D-03 0.204D-02 0.569D-02 0.594D-01 0.490D-01-0.717D+00
 Coeff:     -0.729D+00 0.753D+00 0.158D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=3.94D-04 DE=-3.18D-08 OVMax= 2.55D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.02D+00  1.09D+00  7.52D-01  9.49D-01  7.26D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59012903635     Delta-E=       -0.000000024698 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59012903635     IErMin=10 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 3.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-04-0.102D-01-0.340D-02 0.957D-01 0.138D+00 0.367D-01
 Coeff-Com: -0.394D+00-0.466D+00 0.562D+00 0.104D+01
 Coeff:      0.369D-04-0.102D-01-0.340D-02 0.957D-01 0.138D+00 0.367D-01
 Coeff:     -0.394D+00-0.466D+00 0.562D+00 0.104D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=1.84D-04 DE=-2.47D-08 OVMax= 1.07D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.02D+00  1.09D+00  7.47D-01  9.37D-01  7.34D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2747.59012904023     Delta-E=       -0.000000003874 Rises=F Damp=F
 DIIS: error= 5.96D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59012904023     IErMin=11 ErrMin= 5.96D-07
 ErrMax= 5.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 8.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-04-0.383D-02-0.207D-02 0.213D-01 0.421D-01 0.114D+00
 Coeff-Com:  0.380D-01-0.333D+00-0.535D-01 0.353D+00 0.823D+00
 Coeff:      0.433D-04-0.383D-02-0.207D-02 0.213D-01 0.421D-01 0.114D+00
 Coeff:      0.380D-01-0.333D+00-0.535D-01 0.353D+00 0.823D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.08D-07 MaxDP=4.33D-05 DE=-3.87D-09 OVMax= 2.27D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.02D+00  1.09D+00  7.47D-01  9.32D-01  7.47D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.24D+00
 E= -2747.59012904064     Delta-E=       -0.000000000417 Rises=F Damp=F
 DIIS: error= 5.17D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59012904064     IErMin=12 ErrMin= 5.17D-07
 ErrMax= 5.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.344D-02 0.117D-02-0.341D-01-0.446D-01-0.172D-01
 Coeff-Com:  0.175D+00 0.110D+00-0.192D+00-0.339D+00 0.752D-01 0.126D+01
 Coeff:     -0.107D-04 0.344D-02 0.117D-02-0.341D-01-0.446D-01-0.172D-01
 Coeff:      0.175D+00 0.110D+00-0.192D+00-0.339D+00 0.752D-01 0.126D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=3.36D-05 DE=-4.17D-10 OVMax= 1.68D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.00D-08    CP:  1.02D+00  1.09D+00  7.47D-01  9.27D-01  7.61D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.41D+00  1.75D+00
 E= -2747.59012904089     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 4.61D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59012904089     IErMin=13 ErrMin= 4.61D-07
 ErrMax= 4.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 1.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04 0.106D-02 0.614D-03-0.481D-02-0.111D-01-0.293D-01
 Coeff-Com: -0.313D-01 0.104D+00 0.226D-01-0.849D-01-0.259D+00-0.690D-01
 Coeff-Com:  0.136D+01
 Coeff:     -0.136D-04 0.106D-02 0.614D-03-0.481D-02-0.111D-01-0.293D-01
 Coeff:     -0.313D-01 0.104D+00 0.226D-01-0.849D-01-0.259D+00-0.690D-01
 Coeff:      0.136D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=2.71D-05 DE=-2.47D-10 OVMax= 1.35D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.39D-08    CP:  1.02D+00  1.09D+00  7.47D-01  9.25D-01  7.63D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.53D+00  2.16D+00  1.79D+00
 E= -2747.59012904117     Delta-E=       -0.000000000280 Rises=F Damp=F
 DIIS: error= 3.95D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59012904117     IErMin=14 ErrMin= 3.95D-07
 ErrMax= 3.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 6.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-05-0.322D-02-0.995D-03 0.357D-01 0.431D-01 0.554D-02
 Coeff-Com: -0.229D+00-0.457D-01 0.225D+00 0.324D+00-0.251D+00-0.150D+01
 Coeff-Com:  0.888D+00 0.151D+01
 Coeff:      0.287D-05-0.322D-02-0.995D-03 0.357D-01 0.431D-01 0.554D-02
 Coeff:     -0.229D+00-0.457D-01 0.225D+00 0.324D+00-0.251D+00-0.150D+01
 Coeff:      0.888D+00 0.151D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.74D-07 MaxDP=4.71D-05 DE=-2.80D-10 OVMax= 2.35D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.91D-08    CP:  1.02D+00  1.09D+00  7.48D-01  9.21D-01  7.68D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.73D+00  2.88D+00  3.00D+00  2.82D+00
 E= -2747.59012904138     Delta-E=       -0.000000000210 Rises=F Damp=F
 DIIS: error= 2.59D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59012904138     IErMin=15 ErrMin= 2.59D-07
 ErrMax= 2.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 5.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04-0.259D-02-0.115D-02 0.228D-01 0.318D-01 0.326D-01
 Coeff-Com: -0.933D-01-0.114D+00 0.914D-01 0.239D+00 0.125D+00-0.726D+00
 Coeff-Com: -0.810D+00 0.776D+00 0.143D+01
 Coeff:      0.136D-04-0.259D-02-0.115D-02 0.228D-01 0.318D-01 0.326D-01
 Coeff:     -0.933D-01-0.114D+00 0.914D-01 0.239D+00 0.125D+00-0.726D+00
 Coeff:     -0.810D+00 0.776D+00 0.143D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.26D-07 MaxDP=5.45D-05 DE=-2.10D-10 OVMax= 2.73D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  1.02D+00  1.09D+00  7.47D-01  9.17D-01  7.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
 E= -2747.59012904167     Delta-E=       -0.000000000288 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59012904167     IErMin=16 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 2.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-05 0.721D-03 0.772D-04-0.900D-02-0.111D-01 0.817D-02
 Coeff-Com:  0.682D-01-0.409D-02-0.738D-01-0.781D-01 0.138D+00 0.440D+00
 Coeff-Com: -0.561D+00-0.425D+00 0.355D+00 0.115D+01
 Coeff:      0.176D-05 0.721D-03 0.772D-04-0.900D-02-0.111D-01 0.817D-02
 Coeff:      0.682D-01-0.409D-02-0.738D-01-0.781D-01 0.138D+00 0.440D+00
 Coeff:     -0.561D+00-0.425D+00 0.355D+00 0.115D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.43D-05 DE=-2.88D-10 OVMax= 1.22D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.00D-08    CP:  1.02D+00  1.09D+00  7.47D-01  9.16D-01  7.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00
 E= -2747.59012904166     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 3.17D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.59012904167     IErMin=17 ErrMin= 3.17D-08
 ErrMax= 3.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 5.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-05 0.835D-03 0.273D-03-0.818D-02-0.113D-01-0.403D-02
 Coeff-Com:  0.446D-01 0.239D-01-0.460D-01-0.809D-01 0.165D-01 0.312D+00
 Coeff-Com: -0.253D-02-0.318D+00-0.207D+00 0.390D+00 0.890D+00
 Coeff:     -0.243D-05 0.835D-03 0.273D-03-0.818D-02-0.113D-01-0.403D-02
 Coeff:      0.446D-01 0.239D-01-0.460D-01-0.809D-01 0.165D-01 0.312D+00
 Coeff:     -0.253D-02-0.318D+00-0.207D+00 0.390D+00 0.890D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.35D-08 MaxDP=6.35D-06 DE= 7.28D-12 OVMax= 3.19D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.02D+00  1.09D+00  7.47D-01  9.16D-01  7.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.45D+00
 E= -2747.59012904162     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.59012904167     IErMin=18 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.750D-06 0.453D-04 0.396D-04-0.158D-03-0.372D-03-0.216D-02
 Coeff-Com: -0.134D-02 0.409D-02 0.313D-02-0.315D-02-0.170D-01-0.977D-02
 Coeff-Com:  0.811D-01 0.825D-02-0.894D-01-0.103D+00 0.158D+00 0.972D+00
 Coeff:     -0.750D-06 0.453D-04 0.396D-04-0.158D-03-0.372D-03-0.216D-02
 Coeff:     -0.134D-02 0.409D-02 0.313D-02-0.315D-02-0.170D-01-0.977D-02
 Coeff:      0.811D-01 0.825D-02-0.894D-01-0.103D+00 0.158D+00 0.972D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=1.56D-06 DE= 4.09D-11 OVMax= 5.54D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.37D-09    CP:  1.02D+00  1.09D+00  7.47D-01  9.16D-01  7.76D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.52D+00  1.43D+00
 E= -2747.59012904163     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.59012904167     IErMin=19 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 2.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-06-0.209D-03-0.585D-04 0.213D-02 0.291D-02 0.412D-03
 Coeff-Com: -0.123D-01-0.515D-02 0.133D-01 0.207D-01-0.991D-02-0.871D-01
 Coeff-Com:  0.262D-01 0.892D-01 0.266D-01-0.136D+00-0.190D+00 0.300D+00
 Coeff-Com:  0.960D+00
 Coeff:      0.420D-06-0.209D-03-0.585D-04 0.213D-02 0.291D-02 0.412D-03
 Coeff:     -0.123D-01-0.515D-02 0.133D-01 0.207D-01-0.991D-02-0.871D-01
 Coeff:      0.262D-01 0.892D-01 0.266D-01-0.136D+00-0.190D+00 0.300D+00
 Coeff:      0.960D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.70D-09 MaxDP=6.86D-07 DE=-1.09D-11 OVMax= 2.51D-07

 Error on total polarization charges =  0.01476
 SCF Done:  E(UBHandHLYP) =  -2747.59012904     A.U. after   19 cycles
            NFock= 19  Conv=0.67D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739173687459D+03 PE=-9.639550308246D+03 EE= 2.586659545432D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 20:15:32 2021, MaxMem=  4294967296 cpu:      2628.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18139515D+03


 **** Warning!!: The largest beta MO coefficient is  0.17579420D+03

 Leave Link  801 at Thu Jul  1 20:15:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 20:15:34 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 20:15:34 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     281
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 20:19:50 2021, MaxMem=  4294967296 cpu:      4076.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.98D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 7.14D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-01 6.13D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-03 6.54D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-05 8.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-07 4.12D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-09 4.01D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-11 3.31D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.86D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.55D-15 3.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 20:36:58 2021, MaxMem=  4294967296 cpu:     16434.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     281
 Leave Link  701 at Thu Jul  1 20:37:09 2021, MaxMem=  4294967296 cpu:       156.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 20:37:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 20:40:35 2021, MaxMem=  4294967296 cpu:      3286.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.31075056D-01-3.54453168D+00 3.99841479D+00
 Polarizability= 1.84403015D+02-4.32465461D-01 1.48628442D+02
                 1.58242659D-01 8.59067206D-01 1.36176707D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000128380   -0.000079243    0.000053214
      2        6           0.000133899    0.000052476   -0.000222348
      3        6           0.000049276    0.000028023    0.000226057
      4        1           0.000101745    0.000036506    0.000028305
      5        1          -0.000011193   -0.000007825   -0.000006814
      6        1          -0.000003588   -0.000018362    0.000087872
      7        7           0.000132750    0.000131408    0.000014346
      8        1          -0.000004684    0.000084812    0.000028464
      9        1           0.000027693   -0.000148183    0.000164445
     10        1          -0.000203294   -0.000105808   -0.000077830
     11        8          -0.000025366   -0.000059162    0.000038264
     12        1          -0.000075769    0.000099957   -0.000079841
     13        8          -0.000255536    0.000057707   -0.000078793
     14       29          -0.000051847   -0.000021544   -0.000351359
     15       17           0.000046441    0.000017804   -0.000044201
     16        6           0.000069225    0.000167249    0.000001016
     17        6           0.000072992   -0.000020727   -0.000169037
     18        6          -0.000015216   -0.000052089    0.000025982
     19        1           0.000048979   -0.000000563   -0.000039814
     20        1          -0.000045354    0.000023327    0.000105776
     21        1          -0.000002025   -0.000011960    0.000019742
     22        7           0.000084168   -0.000101558    0.000042379
     23        1           0.000082110    0.000037455    0.000068542
     24        1          -0.000103849   -0.000221371   -0.000034889
     25        1          -0.000036794    0.000101728   -0.000013538
     26        8          -0.000023846    0.000061306    0.000134003
     27        1           0.000054593   -0.000029162   -0.000003231
     28        8          -0.000173889   -0.000022200    0.000083287
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000351359 RMS     0.000098417
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 20:40:36 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000283689 RMS     0.000076401
 Search for a local minimum.
 Step number  22 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .76401D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0
 ITU=  0  0
     Eigenvalues ---    0.00070   0.00134   0.00228   0.00293   0.00312
     Eigenvalues ---    0.00329   0.00351   0.00415   0.00952   0.01154
     Eigenvalues ---    0.01335   0.01418   0.01718   0.01863   0.02041
     Eigenvalues ---    0.02675   0.02911   0.03044   0.03440   0.03714
     Eigenvalues ---    0.04040   0.04045   0.04224   0.04734   0.04757
     Eigenvalues ---    0.04777   0.04803   0.04921   0.04935   0.04982
     Eigenvalues ---    0.05205   0.05328   0.05698   0.05842   0.06461
     Eigenvalues ---    0.07835   0.08245   0.09156   0.10223   0.12798
     Eigenvalues ---    0.12993   0.13375   0.13452   0.13531   0.15987
     Eigenvalues ---    0.16158   0.16306   0.16823   0.17672   0.18010
     Eigenvalues ---    0.21111   0.21222   0.23834   0.25231   0.29620
     Eigenvalues ---    0.30417   0.31416   0.31526   0.33514   0.34055
     Eigenvalues ---    0.35865   0.35955   0.36053   0.36094   0.36303
     Eigenvalues ---    0.36684   0.36994   0.37199   0.46879   0.47108
     Eigenvalues ---    0.48005   0.48135   0.51015   0.51551   0.55309
     Eigenvalues ---    0.56035   0.80951   0.82616
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21
 RFO step:  Lambda=-4.21676554D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.4633847853D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.81259    0.18741
 Iteration  1 RMS(Cart)=  0.02573151 RMS(Int)=  0.00026879
 Iteration  2 RMS(Cart)=  0.00042216 RMS(Int)=  0.00009309
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00009309
 ITry= 1 IFail=0 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86610   0.00019   0.00056  -0.00004   0.00033   2.86644
    R2        2.45890  -0.00008  -0.00001  -0.00010  -0.00011   2.45879
    R3        2.30503   0.00028   0.00030   0.00006   0.00028   2.30530
    R4        2.87620   0.00017  -0.00023   0.00047   0.00024   2.87644
    R5        2.77998   0.00003   0.00018  -0.00014  -0.00005   2.77994
    R6        2.05751  -0.00005   0.00001  -0.00011  -0.00010   2.05741
    R7        2.04884   0.00004   0.00002   0.00001   0.00003   2.04887
    R8        2.05185   0.00000  -0.00008   0.00012   0.00003   2.05189
    R9        2.05251   0.00000   0.00001   0.00005   0.00006   2.05257
   R10        1.91308  -0.00018  -0.00004  -0.00037  -0.00042   1.91266
   R11        1.90845  -0.00005   0.00002  -0.00012  -0.00011   1.90834
   R12        3.86865   0.00004  -0.00564   0.00131  -0.00418   3.86446
   R13        1.81350  -0.00008   0.00000  -0.00011  -0.00011   1.81339
   R14        3.81385  -0.00011   0.00246  -0.00064   0.00192   3.81578
   R15        4.60018  -0.00004   0.00438   0.00093   0.00532   4.60549
   R16        3.86235  -0.00009   0.00252   0.00064   0.00314   3.86548
   R17        3.82578  -0.00001  -0.00258  -0.00266  -0.00540   3.82039
   R18        2.85178  -0.00018  -0.00035  -0.00043  -0.00065   2.85113
   R19        2.45430  -0.00011  -0.00035  -0.00019  -0.00053   2.45377
   R20        2.30951  -0.00008   0.00035  -0.00002   0.00031   2.30982
   R21        2.87479  -0.00001  -0.00006  -0.00019  -0.00025   2.87454
   R22        2.78405  -0.00022  -0.00089   0.00017  -0.00058   2.78347
   R23        2.05645  -0.00002   0.00049  -0.00049  -0.00001   2.05644
   R24        2.05261   0.00005  -0.00002   0.00008   0.00005   2.05266
   R25        2.04899   0.00010   0.00002   0.00028   0.00030   2.04929
   R26        2.04734   0.00000   0.00008  -0.00004   0.00004   2.04738
   R27        1.91243  -0.00021   0.00023  -0.00046  -0.00023   1.91220
   R28        1.90801  -0.00003   0.00002  -0.00002   0.00000   1.90801
   R29        1.82137   0.00004   0.00003   0.00010   0.00013   1.82151
    A1        2.10015   0.00004  -0.00019   0.00027   0.00012   2.10027
    A2        2.11109   0.00005  -0.00005  -0.00004  -0.00017   2.11093
    A3        2.07119  -0.00009   0.00020  -0.00023   0.00001   2.07120
    A4        2.00203   0.00024   0.00152   0.00089   0.00243   2.00447
    A5        1.86563  -0.00015  -0.00010  -0.00047  -0.00064   1.86499
    A6        1.82493  -0.00001  -0.00100  -0.00005  -0.00103   1.82390
    A7        1.97843   0.00003  -0.00037   0.00142   0.00109   1.97952
    A8        1.91273  -0.00011   0.00004  -0.00077  -0.00075   1.91198
    A9        1.86957   0.00000  -0.00025  -0.00128  -0.00152   1.86805
   A10        1.90020   0.00015  -0.00033   0.00096   0.00063   1.90083
   A11        1.94665  -0.00004   0.00007   0.00035   0.00042   1.94706
   A12        1.95289  -0.00003   0.00048  -0.00122  -0.00074   1.95215
   A13        1.89711  -0.00004  -0.00011  -0.00011  -0.00022   1.89690
   A14        1.86206  -0.00009  -0.00013  -0.00040  -0.00053   1.86153
   A15        1.90228   0.00004  -0.00001   0.00041   0.00040   1.90268
   A16        1.91970  -0.00004   0.00053   0.00112   0.00155   1.92125
   A17        1.91212   0.00004  -0.00001   0.00020   0.00011   1.91222
   A18        1.90993   0.00013  -0.00092  -0.00028  -0.00097   1.90897
   A19        1.85548   0.00002   0.00010   0.00098   0.00114   1.85662
   A20        1.91190   0.00005   0.00200   0.00458   0.00653   1.91843
   A21        1.95409  -0.00021  -0.00165  -0.00648  -0.00821   1.94588
   A22        1.98553  -0.00004  -0.00060   0.00016  -0.00044   1.98510
   A23        2.00060  -0.00004  -0.00262   0.00027  -0.00211   1.99850
   A24        1.40387   0.00003   0.00135  -0.00064   0.00043   1.40430
   A25        1.74228  -0.00014  -0.00899  -0.01024  -0.01928   1.72300
   A26        1.76922   0.00001   0.00163  -0.00264  -0.00098   1.76824
   A27        2.77769   0.00018   0.01820   0.00937   0.02759   2.80528
   A28        1.73665  -0.00003   0.00392  -0.00136   0.00251   1.73916
   A29        2.79528   0.00002  -0.00791  -0.00184  -0.00975   2.78553
   A30        1.58003   0.00006   0.00317   0.00429   0.00689   1.58692
   A31        1.73893   0.00002   0.00403   0.00496   0.00898   1.74791
   A32        1.74852  -0.00003  -0.00930   0.00106  -0.00833   1.74019
   A33        1.41325  -0.00003  -0.00208   0.00088  -0.00080   1.41245
   A34        2.01073  -0.00008   0.00147  -0.00058   0.00077   2.01150
   A35        2.13222   0.00006  -0.00169   0.00088  -0.00055   2.13167
   A36        2.13969   0.00002   0.00021  -0.00031  -0.00023   2.13946
   A37        1.98219  -0.00003   0.00213  -0.00111   0.00086   1.98305
   A38        1.87394   0.00001  -0.00226   0.00048  -0.00145   1.87249
   A39        1.82787   0.00003  -0.00080   0.00083   0.00000   1.82787
   A40        1.98442   0.00005   0.00229  -0.00081   0.00134   1.98577
   A41        1.90943   0.00002  -0.00047   0.00097   0.00056   1.90999
   A42        1.87680  -0.00009  -0.00133  -0.00020  -0.00157   1.87523
   A43        1.93991  -0.00009   0.00142  -0.00168  -0.00026   1.93964
   A44        1.90529   0.00005  -0.00013   0.00052   0.00040   1.90569
   A45        1.92853  -0.00001  -0.00046   0.00026  -0.00021   1.92832
   A46        1.89894   0.00003  -0.00025   0.00056   0.00031   1.89925
   A47        1.89588   0.00003  -0.00043   0.00044   0.00001   1.89589
   A48        1.89453  -0.00001  -0.00019  -0.00007  -0.00025   1.89428
   A49        1.92585   0.00004  -0.00433   0.00042  -0.00367   1.92219
   A50        1.91545  -0.00001   0.00029  -0.00341  -0.00319   1.91226
   A51        1.93290   0.00006   0.00377   0.00500   0.00869   1.94160
   A52        1.91985  -0.00002   0.00115  -0.00204  -0.00097   1.91888
   A53        1.91419  -0.00007  -0.00053   0.00051  -0.00015   1.91404
   A54        1.85439   0.00000  -0.00016  -0.00054  -0.00063   1.85376
   A55        1.93587  -0.00009  -0.00015  -0.00010  -0.00025   1.93562
   A56        1.98856  -0.00006  -0.00030   0.00022  -0.00008   1.98847
    D1        0.65711  -0.00005  -0.00376  -0.00170  -0.00544   0.65167
    D2        2.86617   0.00003  -0.00322   0.00045  -0.00276   2.86341
    D3       -1.43828  -0.00004  -0.00398  -0.00121  -0.00519  -1.44347
    D4       -2.52671  -0.00008  -0.00475  -0.00179  -0.00655  -2.53326
    D5       -0.31765   0.00001  -0.00422   0.00035  -0.00387  -0.32152
    D6        1.66109  -0.00007  -0.00498  -0.00131  -0.00630   1.65479
    D7       -0.06010  -0.00009   0.00034  -0.00537  -0.00503  -0.06514
    D8        3.12276  -0.00007   0.00132  -0.00528  -0.00394   3.11881
    D9       -0.03578   0.00004   0.00198  -0.00230  -0.00026  -0.03603
   D10        3.06428   0.00002   0.00099  -0.00238  -0.00135   3.06293
   D11        3.10680  -0.00001   0.00291  -0.00485  -0.00196   3.10484
   D12        1.01346  -0.00005   0.00321  -0.00555  -0.00236   1.01109
   D13       -1.12259  -0.00004   0.00282  -0.00546  -0.00266  -1.12525
   D14        0.95710  -0.00002   0.00211  -0.00612  -0.00399   0.95311
   D15       -1.13624  -0.00005   0.00241  -0.00683  -0.00439  -1.14063
   D16        3.01090  -0.00005   0.00202  -0.00673  -0.00468   3.00621
   D17       -1.13039   0.00004   0.00263  -0.00488  -0.00225  -1.13264
   D18        3.05945   0.00001   0.00294  -0.00559  -0.00265   3.05680
   D19        0.92340   0.00001   0.00255  -0.00549  -0.00294   0.92045
   D20       -1.61095  -0.00014   0.00243  -0.00460  -0.00218  -1.61313
   D21        2.63872  -0.00017   0.00201  -0.00655  -0.00452   2.63420
   D22        0.49016  -0.00003   0.00465   0.00157   0.00624   0.49640
   D23        0.61209   0.00007   0.00407  -0.00278   0.00127   0.61337
   D24       -1.42142   0.00004   0.00364  -0.00474  -0.00107  -1.42250
   D25        2.71320   0.00019   0.00629   0.00339   0.00969   2.72290
   D26        2.72409  -0.00006   0.00373  -0.00375  -0.00004   2.72405
   D27        0.69057  -0.00009   0.00330  -0.00571  -0.00238   0.68819
   D28       -1.45799   0.00006   0.00595   0.00242   0.00839  -1.44960
   D29       -0.42111  -0.00002  -0.00322  -0.00217  -0.00535  -0.42646
   D30        1.29089  -0.00003   0.00225  -0.00216   0.00010   1.29099
   D31        3.07127  -0.00004   0.00457  -0.00005   0.00462   3.07589
   D32       -1.56274  -0.00005   0.01211  -0.00073   0.01128  -1.55146
   D33        1.68475   0.00004  -0.00189   0.00188   0.00003   1.68479
   D34       -2.88643   0.00003   0.00358   0.00188   0.00549  -2.88095
   D35       -1.10605   0.00002   0.00590   0.00399   0.01000  -1.09605
   D36        0.54312   0.00001   0.01344   0.00331   0.01667   0.55979
   D37       -2.54458  -0.00002  -0.00150   0.00207   0.00057  -2.54401
   D38       -0.83258  -0.00003   0.00397   0.00207   0.00602  -0.82656
   D39        0.94780  -0.00004   0.00629   0.00418   0.01054   0.95833
   D40        2.59697  -0.00005   0.01383   0.00350   0.01720   2.61417
   D41        0.26237  -0.00005   0.00086   0.00246   0.00325   0.26562
   D42       -1.45622   0.00008   0.01044   0.01285   0.02331  -1.43291
   D43        1.95546   0.00005   0.00733  -0.00742  -0.00001   1.95545
   D44        3.07437   0.00011   0.01913   0.01109   0.03046   3.10483
   D45        3.12802   0.00016   0.03607   0.00431   0.04045  -3.11472
   D46        1.00961   0.00016   0.03723   0.00881   0.04607   1.05567
   D47       -1.03232   0.00014   0.03495   0.00857   0.04360  -0.98872
   D48        1.49930   0.00006   0.03112   0.01424   0.04532   1.54462
   D49       -0.61911   0.00006   0.03227   0.01874   0.05094  -0.56817
   D50       -2.66104   0.00004   0.03000   0.01850   0.04848  -2.61256
   D51       -1.37210   0.00002   0.02802  -0.00574   0.02228  -1.34982
   D52        2.79267   0.00003   0.02917  -0.00124   0.02790   2.82057
   D53        0.75074   0.00000   0.02690  -0.00148   0.02544   0.77618
   D54        0.35392  -0.00002   0.01757  -0.00519   0.01242   0.36634
   D55       -1.76449  -0.00001   0.01872  -0.00069   0.01804  -1.74645
   D56        2.47677  -0.00004   0.01645  -0.00093   0.01557   2.49234
   D57       -1.94994   0.00005  -0.01614   0.00522  -0.01080  -1.96075
   D58       -3.06223   0.00001  -0.00225   0.00669   0.00434  -3.05789
   D59        1.47994   0.00003  -0.00630   0.00724   0.00091   1.48085
   D60       -0.23497   0.00001  -0.01147   0.00216  -0.00929  -0.24426
   D61       -0.72909  -0.00003   0.01543  -0.00737   0.00804  -0.72105
   D62       -2.93831  -0.00008   0.01269  -0.00590   0.00680  -2.93151
   D63        1.35317   0.00000   0.01550  -0.00626   0.00920   1.36236
   D64        2.44711   0.00001   0.01557  -0.00722   0.00834   2.45545
   D65        0.23788  -0.00004   0.01283  -0.00574   0.00710   0.24498
   D66       -1.75383   0.00004   0.01564  -0.00611   0.00950  -1.74433
   D67       -3.08666   0.00006  -0.00037   0.00135   0.00098  -3.08568
   D68        0.02017   0.00002  -0.00055   0.00122   0.00067   0.02084
   D69        0.05858   0.00002   0.00231   0.00156   0.00382   0.06241
   D70       -3.04585   0.00007   0.00243   0.00173   0.00413  -3.04173
   D71       -1.06935   0.00002   0.00344  -0.00205   0.00129  -1.06806
   D72        3.11912   0.00001   0.00294  -0.00204   0.00081   3.11993
   D73        1.03686   0.00000   0.00353  -0.00244   0.00100   1.03786
   D74        1.08046   0.00005   0.00397  -0.00295   0.00111   1.08156
   D75       -1.01426   0.00004   0.00347  -0.00293   0.00063  -1.01363
   D76       -3.09651   0.00003   0.00406  -0.00334   0.00081  -3.09570
   D77       -3.10441  -0.00002   0.00345  -0.00305   0.00040  -3.10401
   D78        1.08406  -0.00003   0.00295  -0.00304  -0.00009   1.08398
   D79       -0.99819  -0.00004   0.00354  -0.00344   0.00010  -0.99809
   D80       -0.39909   0.00003  -0.01996   0.00704  -0.01299  -0.41208
   D81        1.71671   0.00002  -0.02166   0.00171  -0.01996   1.69675
   D82       -2.53298  -0.00003  -0.02149   0.00017  -0.02137  -2.55435
   D83       -2.60699   0.00002  -0.02261   0.00869  -0.01395  -2.62093
   D84       -0.49120   0.00002  -0.02430   0.00336  -0.02091  -0.51211
   D85        1.54230  -0.00003  -0.02414   0.00182  -0.02233   1.51997
   D86        1.55956   0.00003  -0.02252   0.00813  -0.01440   1.54515
   D87       -2.60784   0.00002  -0.02422   0.00280  -0.02137  -2.62921
   D88       -0.57434  -0.00003  -0.02406   0.00126  -0.02278  -0.59713
         Item               Value     Threshold  Converged?
 Maximum Force            0.000284     0.000450     YES
 RMS     Force            0.000076     0.000300     YES
 Maximum Displacement     0.119684     0.001800     NO 
 RMS     Displacement     0.025720     0.001200     NO 
 Predicted change in Energy=-1.369052D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 20:40:36 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.739692   -0.324602   -0.988670
      2          6           0        2.905058    0.250090    0.405327
      3          6           0        4.122353    1.145547    0.587742
      4          1           0        4.126330    1.530963    1.601131
      5          1           0        4.108534    1.983245   -0.102951
      6          1           0        5.050827    0.596612    0.459757
      7          7           0        1.636278    0.911352    0.747387
      8          1           0        2.994321   -0.622017    1.050931
      9          1           0        1.674203    1.889759    0.491062
     10          1           0        1.499703    0.884136    1.747587
     11          8           0        3.781563   -0.693231   -1.675382
     12          1           0        4.616354   -0.510647   -1.238772
     13          8           0        1.631670   -0.492583   -1.470603
     14         29           0        0.102593   -0.009476   -0.243499
     15         17           0       -0.019352   -2.051867    1.080636
     16          6           0       -2.397538   -0.209636   -1.381549
     17          6           0       -2.758648    0.451612   -0.074379
     18          6           0       -3.878356    1.473868   -0.197347
     19          1           0       -3.597738    2.283722   -0.864633
     20          1           0       -4.093541    1.886363    0.782220
     21          1           0       -4.778055    1.006616   -0.579483
     22          7           0       -1.516093    0.997793    0.497744
     23          1           0       -3.082511   -0.364594    0.568389
     24          1           0       -1.435511    1.981044    0.272680
     25          1           0       -1.552294    0.941245    1.505185
     26          8           0       -3.404011   -0.530484   -2.136605
     27          1           0       -3.106259   -0.991450   -2.929041
     28          8           0       -1.240292   -0.458182   -1.686564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516853   0.000000
     3  C    2.560892   1.522145   0.000000
     4  H    3.474616   2.135905   1.084213   0.000000
     5  H    2.825666   2.170375   1.085811   1.763171   0.000000
     6  H    2.878875   2.174251   1.086174   1.740816   1.768419
     7  N    2.399791   1.471079   2.502179   2.704284   2.825611
     8  H    2.076840   1.088735   2.147389   2.493890   3.059461
     9  H    2.868496   2.052040   2.560593   2.715495   2.507501
    10  H    3.238167   2.044187   2.879560   2.709060   3.382090
    11  O    1.301137   2.446930   2.935809   3.975103   3.121374
    12  H    1.902373   2.492050   2.514591   3.531762   2.787017
    13  O    1.219913   2.385831   3.622672   4.444504   3.759661
    14  Cu   2.758419   2.888280   4.264213   4.686798   4.476411
    15  Cl   3.857174   3.782489   5.255485   5.504023   5.892576
    16  C    5.153513   5.614427   6.944321   7.381525   6.983732
    17  C    5.627626   5.687555   6.947526   7.167653   7.035972
    18  C    6.903567   6.919216   8.045837   8.204436   8.003674
    19  H    6.854323   6.930714   7.937545   8.142964   7.749650
    20  H    7.397126   7.197209   8.251517   8.268204   8.250270
    21  H    7.645659   7.782828   8.977693   9.182489   8.952785
    22  N    4.697857   4.484883   5.641099   5.773965   5.741810
    23  H    6.026945   6.021245   7.361450   7.525096   7.594351
    24  H    4.933490   4.674862   5.629136   5.735977   5.556756
    25  H    5.122775   4.642775   5.751961   5.709968   5.976357
    26  O    6.253417   6.846536   8.177854   8.655996   8.178809
    27  H    6.195552   6.985367   8.317893   8.899178   8.299930
    28  O    4.042915   4.696975   6.041719   6.600475   6.089198
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441066   0.000000
     8  H    2.462470   2.070661   0.000000
     9  H    3.615909   1.012136   2.892262   0.000000
    10  H    3.788358   1.009849   2.233318   1.618821   0.000000
    11  O    2.798847   3.612027   2.838592   3.975712   4.405870
    12  H    2.073593   3.853278   2.808226   4.172592   4.536218
    13  O    4.074711   2.624982   2.869095   3.086339   3.502787
    14  Cu   5.034574   2.044987   3.226894   2.572281   2.591309
    15  Cl   5.753837   3.410694   3.335802   4.330374   3.372309
    16  C    7.714828   4.696877   5.929516   4.949060   5.116279
    17  C    7.829062   4.494667   5.959501   4.694481   4.651901
    18  C    8.996203   5.623179   7.292779   5.610506   5.749267
    19  H    8.910556   5.645966   7.454390   5.457698   5.896307
    20  H    9.240503   5.812287   7.523427   5.775088   5.763746
    21  H    9.892171   6.550827   8.106820   6.599821   6.696305
    22  N    6.579272   3.163422   4.824276   3.312648   3.266504
    23  H    8.190659   4.891528   6.101393   5.264447   4.893518
    24  H    6.635075   3.287169   5.196635   3.118708   3.463241
    25  H    6.694243   3.277521   4.829269   3.512606   3.062140
    26  O    8.916037   5.983378   7.148945   6.208902   6.413619
    27  H    8.974628   6.295112   7.293404   6.546089   6.826680
    28  O    6.730338   4.009289   5.045063   4.330030   4.593776
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959605   0.000000
    13  O    2.168925   2.993728   0.000000
    14  Cu   4.006574   4.649277   2.019221   0.000000
    15  Cl   4.887585   5.407844   3.415562   2.437122   0.000000
    16  C    6.204957   7.021800   4.040112   2.754247   3.887408
    17  C    6.829951   7.528107   4.702748   2.903084   3.886542
    18  C    8.096621   8.785383   5.987362   4.248575   5.381075
    19  H    7.998352   8.684456   5.951619   4.397386   5.948634
    20  H    8.643574   9.257015   6.596410   4.717397   5.674304
    21  H    8.795314   9.538956   6.642761   4.996604   5.895386
    22  N    5.970528   6.549640   4.000503   2.045526   3.446800
    23  H    7.228971   7.909467   5.137837   3.306078   3.534435
    24  H    6.177747   6.716999   4.308766   2.567951   4.350020
    25  H    6.421647   6.905758   4.587897   2.588516   3.389524
    26  O    7.202200   8.070486   5.079673   4.018901   4.911330
    27  H    7.007331   7.920034   4.982357   4.298039   5.170202
    28  O    5.027365   5.873974   2.880275   2.021661   3.418760
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508755   0.000000
    18  C    2.535615   1.521143   0.000000
    19  H    2.815051   2.164532   1.086223   0.000000
    20  H    3.457099   2.138740   1.084439   1.765175   0.000000
    21  H    2.790957   2.154337   1.083426   1.762232   1.759759
    22  N    2.401369   1.472949   2.508004   2.800523   2.741116
    23  H    2.072548   1.088223   2.144683   3.054928   2.476835
    24  H    2.908788   2.051902   2.538827   2.461771   2.708084
    25  H    3.220590   2.046962   2.931360   3.406189   2.806040
    26  O    1.298477   2.373559   2.828985   3.094381   3.851771
    27  H    1.873033   3.217509   3.759799   3.902574   4.798958
    28  O    1.222305   2.394216   3.593045   3.708256   4.442164
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.435243   0.000000
    23  H    2.464284   2.077198   0.000000
    24  H    3.584452   1.011894   2.881331   0.000000
    25  H    3.841309   1.009676   2.219091   1.616753   0.000000
    26  O    2.583661   3.583247   2.729079   3.998427   4.342520
    27  H    3.508218   4.269494   3.553242   4.677408   5.080599
    28  O    3.985854   2.639533   2.913304   3.134737   3.499001
                   26         27         28
    26  O    0.000000
    27  H    0.963899   0.000000
    28  O    2.211209   2.304335   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.558287    0.829270    0.433832
      2          6           0        2.830455   -0.607871    0.032092
      3          6           0        4.032084   -1.246143    0.714457
      4          1           0        4.115179   -2.276683    0.387959
      5          1           0        3.931753   -1.230779    1.795514
      6          1           0        4.961276   -0.756147    0.438269
      7          7           0        1.578270   -1.352389    0.236538
      8          1           0        3.002887   -0.562727   -1.041953
      9          1           0        1.564098   -1.760894    1.162466
     10          1           0        1.532497   -2.122461   -0.415143
     11          8           0        3.545091    1.648353    0.653555
     12          1           0        4.409778    1.236879    0.591512
     13          8           0        1.417101    1.252928    0.513805
     14         29           0       -0.009845   -0.084058    0.010270
     15         17           0        0.047669    0.151112   -2.414798
     16          6           0       -2.594638    0.799775    0.361781
     17          6           0       -2.856934   -0.650721    0.039903
     18          6           0       -4.012977   -1.250109    0.826143
     19          1           0       -3.817262   -1.220488    1.894178
     20          1           0       -4.151896   -2.282435    0.524458
     21          1           0       -4.928972   -0.706874    0.626991
     22          7           0       -1.584969   -1.373729    0.210041
     23          1           0       -3.097704   -0.659481   -1.021314
     24          1           0       -1.554023   -1.807440    1.123752
     25          1           0       -1.529296   -2.125988   -0.461116
     26          8           0       -3.654602    1.537018    0.499583
     27          1           0       -3.415321    2.457890    0.653992
     28          8           0       -1.462421    1.252205    0.447918
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9346845      0.2936915      0.2882735
 Leave Link  202 at Thu Jul  1 20:40:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.5832084916 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.89D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    298.001 Ang**2
 GePol: Cavity volume                                =    306.055 Ang**3
 Leave Link  301 at Thu Jul  1 20:40:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.32D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.30D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 20:40:38 2021, MaxMem=  4294967296 cpu:        30.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 20:40:39 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986    0.005319    0.000597   -0.000144 Ang=   0.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05095084233    
 Leave Link  401 at Thu Jul  1 20:40:56 2021, MaxMem=  4294967296 cpu:       256.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2190.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.74D-15 for   1270    502.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2159.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.86D-09 for   1247   1224.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for   1203.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.98D-15 for   1684    250.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    978.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.18D-16 for   2182    609.
 E= -2747.58843818632    
 DIIS: error= 1.35D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58843818632     IErMin= 1 ErrMin= 1.35D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.446 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.12D-03 MaxDP=7.07D-02              OVMax= 6.50D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  9.95D-01
 E= -2747.59004598596     Delta-E=       -0.001607799640 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59004598596     IErMin= 2 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 5.58D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.993D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.992D-01 0.110D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=1.13D-02 DE=-1.61D-03 OVMax= 1.74D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.95D-05    CP:  9.94D-01  1.10D+00
 E= -2747.59010915445     Delta-E=       -0.000063168489 Rises=F Damp=F
 DIIS: error= 5.64D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59010915445     IErMin= 3 ErrMin= 5.64D-05
 ErrMax= 5.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.16D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-01 0.171D+00 0.854D+00
 Coeff:     -0.257D-01 0.171D+00 0.854D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.25D-05 MaxDP=2.57D-03 DE=-6.32D-05 OVMax= 6.97D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.83D-05    CP:  9.94D-01  1.10D+00  1.08D+00
 E= -2747.59011266204     Delta-E=       -0.000003507599 Rises=F Damp=F
 DIIS: error= 4.66D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59011266204     IErMin= 4 ErrMin= 4.66D-05
 ErrMax= 4.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-02-0.826D-01 0.446D+00 0.634D+00
 Coeff:      0.193D-02-0.826D-01 0.446D+00 0.634D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=1.53D-03 DE=-3.51D-06 OVMax= 5.02D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  9.94D-01  1.10D+00  1.12D+00  8.05D-01
 E= -2747.59011496571     Delta-E=       -0.000002303668 Rises=F Damp=F
 DIIS: error= 4.66D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59011496571     IErMin= 5 ErrMin= 4.66D-05
 ErrMax= 4.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 7.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-02-0.386D-01 0.111D+00 0.214D+00 0.711D+00
 Coeff:      0.203D-02-0.386D-01 0.111D+00 0.214D+00 0.711D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=9.54D-04 DE=-2.30D-06 OVMax= 4.61D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.56D-06    CP:  9.94D-01  1.10D+00  1.16D+00  8.95D-01  1.12D+00
 E= -2747.59011568379     Delta-E=       -0.000000718080 Rises=F Damp=F
 DIIS: error= 4.42D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59011568379     IErMin= 6 ErrMin= 4.42D-05
 ErrMax= 4.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 7.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-04 0.180D-01-0.130D+00-0.173D+00 0.234D+00 0.105D+01
 Coeff:     -0.390D-04 0.180D-01-0.130D+00-0.173D+00 0.234D+00 0.105D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.45D-03 DE=-7.18D-07 OVMax= 7.92D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.84D-06    CP:  9.94D-01  1.10D+00  1.17D+00  9.90D-01  1.63D+00
                    CP:  1.86D+00
 E= -2747.59011672022     Delta-E=       -0.000001036425 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59011672022     IErMin= 7 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 4.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-02 0.249D-01-0.580D-01-0.128D+00-0.488D+00-0.659D-01
 Coeff-Com:  0.172D+01
 Coeff:     -0.136D-02 0.249D-01-0.580D-01-0.128D+00-0.488D+00-0.659D-01
 Coeff:      0.172D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=2.58D-03 DE=-1.04D-06 OVMax= 1.40D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.71D-06    CP:  9.94D-01  1.10D+00  1.18D+00  1.19D+00  2.50D+00
                    CP:  3.00D+00  2.19D+00
 E= -2747.59011825595     Delta-E=       -0.000001535737 Rises=F Damp=F
 DIIS: error= 3.21D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59011825595     IErMin= 8 ErrMin= 3.21D-05
 ErrMax= 3.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 3.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.653D-03-0.771D-02 0.117D+00 0.125D+00-0.499D+00-0.121D+01
 Coeff-Com:  0.750D+00 0.173D+01
 Coeff:     -0.653D-03-0.771D-02 0.117D+00 0.125D+00-0.499D+00-0.121D+01
 Coeff:      0.750D+00 0.173D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=4.40D-03 DE=-1.54D-06 OVMax= 2.39D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  9.95D-01  1.09D+00  1.20D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59012008036     Delta-E=       -0.000001824402 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59012008036     IErMin= 9 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 2.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.674D-03-0.284D-01 0.143D+00 0.210D+00 0.332D-01-0.896D+00
 Coeff-Com: -0.918D+00 0.140D+01 0.106D+01
 Coeff:      0.674D-03-0.284D-01 0.143D+00 0.210D+00 0.332D-01-0.896D+00
 Coeff:     -0.918D+00 0.140D+01 0.106D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.56D-05 MaxDP=4.24D-03 DE=-1.82D-06 OVMax= 2.28D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  9.95D-01  1.08D+00  1.23D+00  1.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2747.59012091553     Delta-E=       -0.000000835170 Rises=F Damp=F
 DIIS: error= 6.08D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59012091553     IErMin=10 ErrMin= 6.08D-06
 ErrMax= 6.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-03-0.124D-01 0.390D-01 0.693D-01 0.157D+00-0.101D+00
 Coeff-Com: -0.693D+00 0.234D+00 0.520D+00 0.786D+00
 Coeff:      0.539D-03-0.124D-01 0.390D-01 0.693D-01 0.157D+00-0.101D+00
 Coeff:     -0.693D+00 0.234D+00 0.520D+00 0.786D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.34D-03 DE=-8.35D-07 OVMax= 7.20D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.22D-06    CP:  9.95D-01  1.08D+00  1.24D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00  1.24D+00
 E= -2747.59012099267     Delta-E=       -0.000000077141 Rises=F Damp=F
 DIIS: error= 2.79D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59012099267     IErMin=11 ErrMin= 2.79D-06
 ErrMax= 2.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04 0.237D-02-0.160D-01-0.221D-01 0.228D-01 0.129D+00
 Coeff-Com:  0.240D-01-0.188D+00-0.779D-01 0.148D+00 0.978D+00
 Coeff:     -0.114D-04 0.237D-02-0.160D-01-0.221D-01 0.228D-01 0.129D+00
 Coeff:      0.240D-01-0.188D+00-0.779D-01 0.148D+00 0.978D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=2.69D-04 DE=-7.71D-08 OVMax= 1.39D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.48D-07    CP:  9.95D-01  1.08D+00  1.24D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.28D+00
                    CP:  1.23D+00
 E= -2747.59012099999     Delta-E=       -0.000000007320 Rises=F Damp=F
 DIIS: error= 2.57D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59012099999     IErMin=12 ErrMin= 2.57D-06
 ErrMax= 2.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.778D-04 0.250D-02-0.106D-01-0.169D-01-0.143D-01 0.557D-01
 Coeff-Com:  0.105D+00-0.971D-01-0.949D-01-0.638D-01 0.342D+00 0.791D+00
 Coeff:     -0.778D-04 0.250D-02-0.106D-01-0.169D-01-0.143D-01 0.557D-01
 Coeff:      0.105D+00-0.971D-01-0.949D-01-0.638D-01 0.342D+00 0.791D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.99D-07 MaxDP=6.07D-05 DE=-7.32D-09 OVMax= 2.87D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.34D-07    CP:  9.95D-01  1.08D+00  1.24D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.29D+00
                    CP:  1.30D+00  1.38D+00
 E= -2747.59012100290     Delta-E=       -0.000000002916 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59012100290     IErMin=13 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-05-0.170D-02 0.114D-01 0.159D-01-0.162D-01-0.913D-01
 Coeff-Com: -0.189D-01 0.134D+00 0.562D-01-0.104D+00-0.689D+00-0.131D-01
 Coeff-Com:  0.172D+01
 Coeff:      0.941D-05-0.170D-02 0.114D-01 0.159D-01-0.162D-01-0.913D-01
 Coeff:     -0.189D-01 0.134D+00 0.562D-01-0.104D+00-0.689D+00-0.131D-01
 Coeff:      0.172D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.36D-04 DE=-2.92D-09 OVMax= 6.61D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  9.95D-01  1.08D+00  1.24D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.29D+00
                    CP:  1.33D+00  2.17D+00  3.00D+00
 E= -2747.59012100808     Delta-E=       -0.000000005177 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59012100808     IErMin=14 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 1.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.731D-04-0.276D-02 0.130D-01 0.196D-01 0.739D-02-0.748D-01
 Coeff-Com: -0.104D+00 0.132D+00 0.100D+00 0.286D-01-0.545D+00-0.748D+00
 Coeff-Com:  0.473D+00 0.170D+01
 Coeff:      0.731D-04-0.276D-02 0.130D-01 0.196D-01 0.739D-02-0.748D-01
 Coeff:     -0.104D+00 0.132D+00 0.100D+00 0.286D-01-0.545D+00-0.748D+00
 Coeff:      0.473D+00 0.170D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.18D-04 DE=-5.18D-09 OVMax= 1.00D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.95D-01  1.08D+00  1.24D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.30D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59012101302     Delta-E=       -0.000000004946 Rises=F Damp=F
 DIIS: error= 9.22D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59012101302     IErMin=15 ErrMin= 9.22D-07
 ErrMax= 9.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 8.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.344D-03-0.413D-03-0.328D-04 0.140D-01 0.200D-01
 Coeff-Com: -0.453D-01-0.141D-01 0.183D-01 0.808D-01 0.127D+00-0.404D+00
 Coeff-Com: -0.845D+00 0.100D+01 0.105D+01
 Coeff:      0.300D-04-0.344D-03-0.413D-03-0.328D-04 0.140D-01 0.200D-01
 Coeff:     -0.453D-01-0.141D-01 0.183D-01 0.808D-01 0.127D+00-0.404D+00
 Coeff:     -0.845D+00 0.100D+01 0.105D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.61D-04 DE=-4.95D-09 OVMax= 7.39D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.33D-07    CP:  9.95D-01  1.08D+00  1.24D+00  1.88D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.30D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2747.59012101451     Delta-E=       -0.000000001482 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59012101451     IErMin=16 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 3.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.707D-05 0.594D-03-0.362D-02-0.519D-02 0.396D-02 0.279D-01
 Coeff-Com:  0.884D-02-0.409D-01-0.177D-01 0.228D-01 0.196D+00 0.390D-01
 Coeff-Com: -0.463D+00-0.605D-01 0.425D+00 0.866D+00
 Coeff:     -0.707D-05 0.594D-03-0.362D-02-0.519D-02 0.396D-02 0.279D-01
 Coeff:      0.884D-02-0.409D-01-0.177D-01 0.228D-01 0.196D+00 0.390D-01
 Coeff:     -0.463D+00-0.605D-01 0.425D+00 0.866D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.71D-07 MaxDP=5.02D-05 DE=-1.48D-09 OVMax= 2.26D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.31D-08    CP:  9.95D-01  1.08D+00  1.25D+00  1.88D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.30D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.28D+00
 E= -2747.59012101479     Delta-E=       -0.000000000288 Rises=F Damp=F
 DIIS: error= 4.49D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59012101479     IErMin=17 ErrMin= 4.49D-08
 ErrMax= 4.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 6.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-05 0.184D-03-0.797D-03-0.115D-02-0.920D-03 0.336D-02
 Coeff-Com:  0.861D-02-0.811D-02-0.554D-02-0.714D-02 0.313D-01 0.691D-01
 Coeff-Com:  0.230D-01-0.181D+00-0.595D-01 0.222D+00 0.906D+00
 Coeff:     -0.562D-05 0.184D-03-0.797D-03-0.115D-02-0.920D-03 0.336D-02
 Coeff:      0.861D-02-0.811D-02-0.554D-02-0.714D-02 0.313D-01 0.691D-01
 Coeff:      0.230D-01-0.181D+00-0.595D-01 0.222D+00 0.906D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.69D-08 MaxDP=9.77D-06 DE=-2.88D-10 OVMax= 4.20D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  9.95D-01  1.08D+00  1.25D+00  1.88D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.30D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.34D+00  1.25D+00
 E= -2747.59012101481     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59012101481     IErMin=18 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 7.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-06-0.824D-04 0.534D-03 0.786D-03-0.804D-03-0.461D-02
 Coeff-Com: -0.307D-03 0.596D-02 0.266D-02-0.524D-02-0.298D-01 0.307D-02
 Coeff-Com:  0.879D-01-0.187D-01-0.872D-01-0.118D+00 0.154D+00 0.101D+01
 Coeff:      0.522D-06-0.824D-04 0.534D-03 0.786D-03-0.804D-03-0.461D-02
 Coeff:     -0.307D-03 0.596D-02 0.266D-02-0.524D-02-0.298D-01 0.307D-02
 Coeff:      0.879D-01-0.187D-01-0.872D-01-0.118D+00 0.154D+00 0.101D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=2.59D-06 DE=-1.46D-11 OVMax= 8.71D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  9.95D-01  1.08D+00  1.25D+00  1.88D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.30D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.35D+00  1.32D+00  1.33D+00
 E= -2747.59012101473     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 8.89D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59012101481     IErMin=19 ErrMin= 8.89D-09
 ErrMax= 8.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 1.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.667D-06-0.340D-04 0.184D-03 0.256D-03-0.770D-04-0.114D-02
 Coeff-Com: -0.926D-03 0.198D-02 0.851D-03-0.173D-04-0.908D-02-0.763D-02
 Coeff-Com:  0.119D-01 0.200D-01-0.773D-02-0.503D-01-0.922D-01 0.175D+00
 Coeff-Com:  0.959D+00
 Coeff:      0.667D-06-0.340D-04 0.184D-03 0.256D-03-0.770D-04-0.114D-02
 Coeff:     -0.926D-03 0.198D-02 0.851D-03-0.173D-04-0.908D-02-0.763D-02
 Coeff:      0.119D-01 0.200D-01-0.773D-02-0.503D-01-0.922D-01 0.175D+00
 Coeff:      0.959D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.11D-09 MaxDP=7.42D-07 DE= 8.00D-11 OVMax= 1.57D-07

 Error on total polarization charges =  0.01473
 SCF Done:  E(UBHandHLYP) =  -2747.59012101     A.U. after   19 cycles
            NFock= 19  Conv=0.71D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739174620567D+03 PE=-9.640466567191D+03 EE= 2.587118617117D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 20:43:45 2021, MaxMem=  4294967296 cpu:      2666.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18977112D+03


 **** Warning!!: The largest beta MO coefficient is  0.18537128D+03

 Leave Link  801 at Thu Jul  1 20:43:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 20:43:46 2021, MaxMem=  4294967296 cpu:        21.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 20:43:47 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     280
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 20:48:05 2021, MaxMem=  4294967296 cpu:      4094.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.99D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 7.11D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-01 6.16D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-03 6.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-05 8.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-07 4.09D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-09 3.98D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-11 3.37D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-13 2.72D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.56D-15 2.95D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.93D-16 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.65D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.41 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 21:05:14 2021, MaxMem=  4294967296 cpu:     16444.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     280
 Leave Link  701 at Thu Jul  1 21:05:24 2021, MaxMem=  4294967296 cpu:       153.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 21:05:25 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 21:08:56 2021, MaxMem=  4294967296 cpu:      3358.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.06154896D-01-3.48714575D+00 3.99570472D+00
 Polarizability= 1.84588921D+02-4.77466622D-01 1.48660679D+02
                 1.33456756D-01 7.39640798D-01 1.35993231D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000059599   -0.000017126    0.000010498
      2        6           0.000057941   -0.000023831   -0.000028413
      3        6           0.000005914    0.000001890    0.000012008
      4        1           0.000004082   -0.000016625    0.000012562
      5        1          -0.000031860    0.000014133   -0.000016981
      6        1          -0.000004990    0.000006308   -0.000009444
      7        7          -0.000101186    0.000037013   -0.000024365
      8        1          -0.000011158   -0.000010581   -0.000021398
      9        1           0.000010024   -0.000038017    0.000029075
     10        1           0.000009695    0.000002032    0.000007872
     11        8          -0.000001653    0.000018036   -0.000023325
     12        1          -0.000012902    0.000024888   -0.000008629
     13        8          -0.000071706    0.000025188   -0.000085771
     14       29           0.000038562    0.000062984   -0.000024412
     15       17          -0.000002514   -0.000009689   -0.000057951
     16        6          -0.000022433    0.000100107   -0.000022296
     17        6           0.000022005   -0.000051757   -0.000044859
     18        6          -0.000009899   -0.000010971    0.000051606
     19        1           0.000062701    0.000009717    0.000009950
     20        1           0.000015346   -0.000003886    0.000022122
     21        1          -0.000006535   -0.000017176    0.000012522
     22        7          -0.000080207   -0.000067769    0.000096700
     23        1          -0.000008955   -0.000004161   -0.000052976
     24        1           0.000052430   -0.000037064    0.000022494
     25        1          -0.000014934   -0.000051118    0.000089993
     26        8          -0.000026076    0.000025714   -0.000008479
     27        1           0.000010641    0.000013332   -0.000027054
     28        8           0.000058070    0.000018429    0.000078948
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000101186 RMS     0.000038801
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 21:08:56 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000095351 RMS     0.000028345
 Search for a local minimum.
 Step number  23 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28345D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  8.03D-06 DEPred=-1.37D-05 R=-5.86D-01
 Trust test=-5.86D-01 RLast= 1.55D-01 DXMaxT set to 1.06D-01
 ITU= -1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1
 ITU=  0  0  0
     Eigenvalues ---    0.00006   0.00124   0.00241   0.00299   0.00328
     Eigenvalues ---    0.00332   0.00358   0.00478   0.00953   0.01131
     Eigenvalues ---    0.01338   0.01400   0.01698   0.01880   0.02063
     Eigenvalues ---    0.02569   0.02930   0.03069   0.03428   0.03715
     Eigenvalues ---    0.04017   0.04092   0.04165   0.04728   0.04757
     Eigenvalues ---    0.04769   0.04810   0.04907   0.04950   0.05008
     Eigenvalues ---    0.05201   0.05316   0.05767   0.05874   0.06461
     Eigenvalues ---    0.07812   0.08241   0.09101   0.10106   0.12945
     Eigenvalues ---    0.13064   0.13458   0.13480   0.13573   0.16011
     Eigenvalues ---    0.16217   0.16365   0.16985   0.17718   0.18040
     Eigenvalues ---    0.21136   0.21256   0.23842   0.25285   0.29713
     Eigenvalues ---    0.30490   0.31482   0.31616   0.33640   0.34169
     Eigenvalues ---    0.35889   0.35965   0.36093   0.36113   0.36336
     Eigenvalues ---    0.36660   0.37004   0.37193   0.46867   0.47174
     Eigenvalues ---    0.47902   0.48100   0.51050   0.51589   0.55278
     Eigenvalues ---    0.56085   0.80874   0.82573
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21
 RFO step:  Lambda=-1.27034327D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.6604725871D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.73031    0.30804   -0.03835
 Iteration  1 RMS(Cart)=  0.01365869 RMS(Int)=  0.00007323
 Iteration  2 RMS(Cart)=  0.00014537 RMS(Int)=  0.00001672
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001672
 ITry= 1 IFail=0 DXMaxC= 6.99D-02 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86644  -0.00002  -0.00020   0.00023   0.00004   2.86647
    R2        2.45879  -0.00002   0.00003   0.00002   0.00005   2.45884
    R3        2.30530   0.00003  -0.00014   0.00015   0.00003   2.30533
    R4        2.87644  -0.00001  -0.00002   0.00011   0.00010   2.87653
    R5        2.77994   0.00003  -0.00002   0.00015   0.00013   2.78007
    R6        2.05741   0.00000   0.00002  -0.00006  -0.00004   2.05737
    R7        2.04887   0.00000  -0.00001   0.00003   0.00002   2.04888
    R8        2.05189   0.00003   0.00001   0.00004   0.00005   2.05193
    R9        2.05257  -0.00001  -0.00002  -0.00003  -0.00005   2.05252
   R10        1.91266  -0.00003   0.00012  -0.00019  -0.00007   1.91259
   R11        1.90834   0.00000   0.00003  -0.00003  -0.00001   1.90833
   R12        3.86446  -0.00004   0.00228  -0.00172   0.00055   3.86501
   R13        1.81339   0.00000   0.00003  -0.00004  -0.00001   1.81338
   R14        3.81578   0.00001  -0.00102   0.00047  -0.00056   3.81522
   R15        4.60549  -0.00002  -0.00233   0.00191  -0.00042   4.60507
   R16        3.86548  -0.00003  -0.00136   0.00091  -0.00046   3.86503
   R17        3.82039  -0.00010   0.00198  -0.00336  -0.00135   3.81903
   R18        2.85113  -0.00002   0.00025  -0.00045  -0.00021   2.85092
   R19        2.45377   0.00002   0.00021  -0.00005   0.00016   2.45393
   R20        2.30982  -0.00001  -0.00015   0.00003  -0.00011   2.30971
   R21        2.87454  -0.00005   0.00008   0.00027   0.00035   2.87489
   R22        2.78347   0.00000   0.00034  -0.00021   0.00010   2.78357
   R23        2.05644  -0.00003  -0.00010  -0.00007  -0.00017   2.05628
   R24        2.05266   0.00004  -0.00001   0.00010   0.00009   2.05276
   R25        2.04929   0.00000  -0.00008   0.00005  -0.00003   2.04926
   R26        2.04738   0.00001  -0.00003   0.00001  -0.00002   2.04736
   R27        1.91220  -0.00002   0.00001  -0.00014  -0.00012   1.91208
   R28        1.90801   0.00008   0.00000   0.00005   0.00005   1.90806
   R29        1.82151   0.00002  -0.00004   0.00006   0.00002   1.82153
    A1        2.10027  -0.00001   0.00001  -0.00032  -0.00031   2.09995
    A2        2.11093  -0.00002   0.00005   0.00032   0.00038   2.11130
    A3        2.07120   0.00002  -0.00004   0.00000  -0.00004   2.07116
    A4        2.00447  -0.00003  -0.00097   0.00033  -0.00064   2.00383
    A5        1.86499   0.00002   0.00019   0.00011   0.00031   1.86530
    A6        1.82390   0.00000   0.00048   0.00004   0.00052   1.82442
    A7        1.97952  -0.00001  -0.00022  -0.00036  -0.00059   1.97894
    A8        1.91198   0.00004   0.00019   0.00007   0.00026   1.91224
    A9        1.86805  -0.00002   0.00046  -0.00018   0.00028   1.86833
   A10        1.90083   0.00002  -0.00010   0.00012   0.00002   1.90084
   A11        1.94706  -0.00006  -0.00013  -0.00032  -0.00044   1.94662
   A12        1.95215   0.00001   0.00010   0.00013   0.00023   1.95238
   A13        1.89690   0.00002   0.00008   0.00010   0.00018   1.89707
   A14        1.86153   0.00000   0.00017  -0.00012   0.00005   1.86158
   A15        1.90268   0.00002  -0.00011   0.00010  -0.00001   1.90267
   A16        1.92125   0.00000  -0.00053   0.00001  -0.00050   1.92075
   A17        1.91222   0.00000  -0.00003   0.00006   0.00004   1.91227
   A18        1.90897  -0.00001   0.00045  -0.00010   0.00033   1.90930
   A19        1.85662  -0.00001  -0.00033   0.00000  -0.00033   1.85629
   A20        1.91843  -0.00001  -0.00217   0.00168  -0.00049   1.91794
   A21        1.94588   0.00003   0.00255  -0.00164   0.00092   1.94680
   A22        1.98510  -0.00003   0.00024  -0.00032  -0.00008   1.98502
   A23        1.99850  -0.00001   0.00110  -0.00100   0.00008   1.99858
   A24        1.40430   0.00001  -0.00039   0.00044   0.00007   1.40437
   A25        1.72300   0.00006   0.00704  -0.00390   0.00313   1.72614
   A26        1.76824  -0.00003  -0.00007  -0.00063  -0.00066   1.76757
   A27        2.80528  -0.00005  -0.01116   0.00447  -0.00670   2.79858
   A28        1.73916   0.00000  -0.00148  -0.00148  -0.00295   1.73621
   A29        2.78553   0.00002   0.00425  -0.00036   0.00389   2.78942
   A30        1.58692  -0.00004  -0.00251   0.00098  -0.00149   1.58543
   A31        1.74791  -0.00002  -0.00325   0.00220  -0.00105   1.74686
   A32        1.74019  -0.00001   0.00415  -0.00068   0.00347   1.74366
   A33        1.41245   0.00004   0.00064   0.00054   0.00110   1.41355
   A34        2.01150   0.00003  -0.00051  -0.00010  -0.00058   2.01092
   A35        2.13167  -0.00003   0.00049   0.00023   0.00067   2.13234
   A36        2.13946   0.00000   0.00002  -0.00014  -0.00009   2.13937
   A37        1.98305  -0.00002  -0.00067  -0.00084  -0.00147   1.98158
   A38        1.87249   0.00005   0.00085   0.00047   0.00125   1.87373
   A39        1.82787  -0.00002   0.00017   0.00043   0.00061   1.82847
   A40        1.98577  -0.00006  -0.00083  -0.00026  -0.00106   1.98471
   A41        1.90999   0.00004  -0.00006  -0.00026  -0.00034   1.90966
   A42        1.87523   0.00002   0.00070   0.00060   0.00130   1.87653
   A43        1.93964  -0.00009  -0.00022  -0.00038  -0.00060   1.93905
   A44        1.90569   0.00002  -0.00008   0.00020   0.00012   1.90581
   A45        1.92832   0.00000   0.00015  -0.00003   0.00012   1.92844
   A46        1.89925   0.00002  -0.00003   0.00007   0.00004   1.89929
   A47        1.89589   0.00004   0.00008  -0.00004   0.00004   1.89594
   A48        1.89428   0.00001   0.00011   0.00018   0.00029   1.89457
   A49        1.92219  -0.00005   0.00188   0.00137   0.00315   1.92534
   A50        1.91226  -0.00003   0.00080  -0.00204  -0.00121   1.91105
   A51        1.94160   0.00004  -0.00312   0.00070  -0.00239   1.93921
   A52        1.91888   0.00001   0.00003  -0.00028  -0.00022   1.91866
   A53        1.91404   0.00004   0.00015   0.00025   0.00044   1.91448
   A54        1.85376   0.00000   0.00020  -0.00008   0.00010   1.85386
   A55        1.93562  -0.00001   0.00010  -0.00018  -0.00009   1.93554
   A56        1.98847   0.00001   0.00008   0.00154   0.00160   1.99007
    D1        0.65167   0.00003   0.00224   0.00251   0.00475   0.65641
    D2        2.86341   0.00001   0.00140   0.00236   0.00376   2.86717
    D3       -1.44347   0.00000   0.00222   0.00221   0.00443  -1.43904
    D4       -2.53326   0.00005   0.00274   0.00255   0.00529  -2.52797
    D5       -0.32152   0.00003   0.00191   0.00240   0.00430  -0.31721
    D6        1.65479   0.00002   0.00272   0.00225   0.00497   1.65976
    D7       -0.06514   0.00002   0.00129  -0.00088   0.00041  -0.06473
    D8        3.11881   0.00000   0.00079  -0.00093  -0.00014   3.11867
    D9       -0.03603  -0.00003  -0.00034  -0.00319  -0.00353  -0.03956
   D10        3.06293  -0.00001   0.00016  -0.00315  -0.00300   3.05994
   D11        3.10484  -0.00001  -0.00007  -0.00049  -0.00055   3.10428
   D12        1.01109  -0.00001  -0.00002  -0.00049  -0.00051   1.01058
   D13       -1.12525   0.00001   0.00014  -0.00048  -0.00034  -1.12559
   D14        0.95311  -0.00001   0.00064  -0.00060   0.00004   0.95316
   D15       -1.14063   0.00000   0.00069  -0.00061   0.00008  -1.14055
   D16        3.00621   0.00001   0.00085  -0.00060   0.00025   3.00646
   D17       -1.13264   0.00000   0.00007  -0.00018  -0.00011  -1.13276
   D18        3.05680   0.00000   0.00011  -0.00018  -0.00007   3.05673
   D19        0.92045   0.00001   0.00027  -0.00018   0.00010   0.92055
   D20       -1.61313   0.00000   0.00009  -0.00226  -0.00217  -1.61529
   D21        2.63420   0.00001   0.00081  -0.00230  -0.00149   2.63270
   D22        0.49640  -0.00001  -0.00264  -0.00024  -0.00288   0.49352
   D23        0.61337  -0.00003  -0.00118  -0.00200  -0.00318   0.61019
   D24       -1.42250  -0.00001  -0.00046  -0.00205  -0.00251  -1.42500
   D25        2.72290  -0.00004  -0.00390   0.00001  -0.00389   2.71900
   D26        2.72405   0.00000  -0.00075  -0.00227  -0.00302   2.72103
   D27        0.68819   0.00001  -0.00003  -0.00231  -0.00235   0.68584
   D28       -1.44960  -0.00001  -0.00348  -0.00025  -0.00373  -1.45334
   D29       -0.42646   0.00000   0.00210  -0.00098   0.00112  -0.42533
   D30        1.29099   0.00000  -0.00049  -0.00186  -0.00235   1.28865
   D31        3.07589  -0.00001  -0.00218  -0.00063  -0.00282   3.07307
   D32       -1.55146   0.00000  -0.00552   0.00119  -0.00433  -1.55579
   D33        1.68479   0.00000   0.00038   0.00003   0.00040   1.68519
   D34       -2.88095  -0.00001  -0.00221  -0.00085  -0.00307  -2.88401
   D35       -1.09605  -0.00002  -0.00390   0.00038  -0.00354  -1.09959
   D36        0.55979  -0.00001  -0.00724   0.00219  -0.00505   0.55474
   D37       -2.54401   0.00000   0.00015   0.00009   0.00025  -2.54377
   D38       -0.82656   0.00000  -0.00244  -0.00079  -0.00322  -0.82979
   D39        0.95833  -0.00002  -0.00413   0.00044  -0.00370   0.95463
   D40        2.61417   0.00000  -0.00747   0.00225  -0.00521   2.60896
   D41        0.26562   0.00002  -0.00105   0.00230   0.00125   0.26687
   D42       -1.43291  -0.00004  -0.00842   0.00602  -0.00240  -1.43531
   D43        1.95545  -0.00002  -0.00150   0.00162   0.00012   1.95557
   D44        3.10483  -0.00003  -0.01213   0.00661  -0.00554   3.09929
   D45       -3.11472  -0.00009  -0.01829  -0.00311  -0.02142  -3.13614
   D46        1.05567  -0.00005  -0.02004  -0.00233  -0.02236   1.03331
   D47       -0.98872  -0.00005  -0.01891  -0.00139  -0.02032  -1.00903
   D48        1.54462  -0.00006  -0.01859  -0.00256  -0.02115   1.52347
   D49       -0.56817  -0.00002  -0.02034  -0.00177  -0.02209  -0.59027
   D50       -2.61256  -0.00002  -0.01921  -0.00083  -0.02005  -2.63261
   D51       -1.34982  -0.00004  -0.01174  -0.00680  -0.01854  -1.36836
   D52        2.82057   0.00000  -0.01349  -0.00601  -0.01949   2.80108
   D53        0.77618   0.00000  -0.01237  -0.00507  -0.01744   0.75874
   D54        0.36634  -0.00004  -0.00694  -0.00771  -0.01467   0.35167
   D55       -1.74645   0.00000  -0.00869  -0.00693  -0.01562  -1.76207
   D56        2.49234   0.00000  -0.00757  -0.00599  -0.01357   2.47877
   D57       -1.96075   0.00002   0.00622   0.00476   0.01097  -1.94977
   D58       -3.05789   0.00002  -0.00071   0.00661   0.00592  -3.05197
   D59        1.48085   0.00002   0.00104   0.00797   0.00902   1.48987
   D60       -0.24426   0.00003   0.00485   0.00555   0.01039  -0.23387
   D61       -0.72105  -0.00006  -0.00533  -0.00531  -0.01064  -0.73168
   D62       -2.93151   0.00000  -0.00443  -0.00474  -0.00918  -2.94069
   D63        1.36236  -0.00003  -0.00565  -0.00581  -0.01146   1.35091
   D64        2.45545  -0.00005  -0.00544  -0.00504  -0.01047   2.44497
   D65        0.24498   0.00001  -0.00454  -0.00446  -0.00901   0.23597
   D66       -1.74433  -0.00002  -0.00576  -0.00554  -0.01130  -1.75562
   D67       -3.08568   0.00002  -0.00019   0.00034   0.00015  -3.08553
   D68        0.02084   0.00001  -0.00007   0.00007   0.00001   0.02085
   D69        0.06241  -0.00003  -0.00150  -0.00197  -0.00346   0.05894
   D70       -3.04173  -0.00003  -0.00161  -0.00167  -0.00328  -3.04501
   D71       -1.06806   0.00000  -0.00105   0.00266   0.00163  -1.06642
   D72        3.11993   0.00002  -0.00082   0.00268   0.00188   3.12181
   D73        1.03786  -0.00001  -0.00099   0.00234   0.00137   1.03923
   D74        1.08156   0.00000  -0.00111   0.00241   0.00128   1.08284
   D75       -1.01363   0.00002  -0.00088   0.00242   0.00152  -1.01211
   D76       -3.09570  -0.00001  -0.00105   0.00209   0.00102  -3.09468
   D77       -3.10401   0.00000  -0.00081   0.00281   0.00200  -3.10201
   D78        1.08398   0.00002  -0.00058   0.00283   0.00224   1.08622
   D79       -0.99809   0.00000  -0.00075   0.00249   0.00174  -0.99635
   D80       -0.41208   0.00003   0.00759   0.00851   0.01612  -0.39596
   D81        1.69675  -0.00004   0.00981   0.00668   0.01649   1.71324
   D82       -2.55435  -0.00001   0.01016   0.00656   0.01674  -2.53761
   D83       -2.62093   0.00007   0.00839   0.00943   0.01782  -2.60311
   D84       -0.51211  -0.00001   0.01061   0.00759   0.01819  -0.49391
   D85        1.51997   0.00002   0.01096   0.00748   0.01844   1.53842
   D86        1.54515   0.00004   0.00849   0.00951   0.01800   1.56315
   D87       -2.62921  -0.00003   0.01072   0.00767   0.01837  -2.61084
   D88       -0.59713   0.00000   0.01107   0.00756   0.01862  -0.57850
         Item               Value     Threshold  Converged?
 Maximum Force            0.000095     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.069858     0.001800     NO 
 RMS     Displacement     0.013667     0.001200     NO 
 Predicted change in Energy=-6.161430D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 21:09:03 2021, MaxMem=  4294967296 cpu:        99.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.737472   -0.328533   -0.985800
      2          6           0        2.904683    0.252993    0.405161
      3          6           0        4.117423    1.156541    0.578196
      4          1           0        4.123225    1.547021    1.589644
      5          1           0        4.095421    1.990580   -0.116740
      6          1           0        5.048707    0.612730    0.448993
      7          7           0        1.633764    0.909223    0.749259
      8          1           0        3.001516   -0.615490    1.054513
      9          1           0        1.666936    1.887100    0.490416
     10          1           0        1.500366    0.884271    1.749944
     11          8           0        3.778847   -0.698418   -1.672636
     12          1           0        4.614010   -0.512483   -1.238166
     13          8           0        1.628956   -0.500386   -1.465257
     14         29           0        0.101094   -0.019790   -0.236139
     15         17           0       -0.010760   -2.065262    1.083715
     16          6           0       -2.397531   -0.211334   -1.380439
     17          6           0       -2.762210    0.449157   -0.074008
     18          6           0       -3.867278    1.486462   -0.205370
     19          1           0       -3.569147    2.293610   -0.868405
     20          1           0       -4.086160    1.900069    0.772891
     21          1           0       -4.769382    1.032047   -0.597172
     22          7           0       -1.519202    0.978782    0.512650
     23          1           0       -3.103870   -0.364727    0.562309
     24          1           0       -1.433101    1.965436    0.305528
     25          1           0       -1.559148    0.904278    1.518805
     26          8           0       -3.402199   -0.526542   -2.140406
     27          1           0       -3.102977   -0.987574   -2.932265
     28          8           0       -1.240176   -0.464560   -1.680921
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516872   0.000000
     3  C    2.560428   1.522195   0.000000
     4  H    3.474324   2.135967   1.084221   0.000000
     5  H    2.824460   2.170127   1.085837   1.763310   0.000000
     6  H    2.878613   2.174436   1.086146   1.740834   1.768411
     7  N    2.400132   1.471147   2.501797   2.703784   2.824720
     8  H    2.077243   1.088714   2.147608   2.494204   3.059422
     9  H    2.869545   2.051729   2.558575   2.712436   2.505372
    10  H    3.238150   2.044274   2.880296   2.710041   3.382712
    11  O    1.301162   2.446750   2.936282   3.975307   3.122778
    12  H    1.902347   2.491642   2.516230   3.532554   2.791390
    13  O    1.219927   2.386110   3.621267   4.443611   3.755911
    14  Cu   2.758225   2.888907   4.263542   4.686781   4.473310
    15  Cl   3.853816   3.786099   5.260936   5.513110   5.895055
    16  C    5.151479   5.614039   6.939161   7.377904   6.971642
    17  C    5.628736   5.690497   6.946590   7.168142   7.028864
    18  C    6.893911   6.910401   8.029836   8.189865   7.979134
    19  H    6.831021   6.906269   7.903729   8.109992   7.707297
    20  H    7.390644   7.191660   8.239509   8.257465   8.230305
    21  H    7.639049   7.778359   8.965059   9.172013   8.929409
    22  N    4.698265   4.484315   5.639808   5.772330   5.739675
    23  H    6.043114   6.042266   7.379809   7.545933   7.605155
    24  H    4.931885   4.664628   5.615779   5.718110   5.544682
    25  H    5.123848   4.646522   5.759500   5.719047   5.985752
    26  O    6.250430   6.845753   8.171185   8.651297   8.163666
    27  H    6.191439   6.983509   8.309918   8.893247   8.283329
    28  O    4.040220   4.695367   6.036178   6.596145   6.078073
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440915   0.000000
     8  H    2.462959   2.070911   0.000000
     9  H    3.614154   1.012099   2.891758   0.000000
    10  H    3.789054   1.009846   2.233016   1.618586   0.000000
    11  O    2.798743   3.612681   2.836981   3.977922   4.405727
    12  H    2.074023   3.853955   2.804840   4.175074   4.535912
    13  O    4.074074   2.625090   2.871657   3.086453   3.503045
    14  Cu   5.034716   2.045276   3.230029   2.572154   2.592260
    15  Cl   5.759576   3.415242   3.343127   4.334493   3.380400
    16  C    7.711832   4.694955   5.936501   4.942005   5.117934
    17  C    7.830115   4.496001   5.968884   4.690799   4.656789
    18  C    8.982560   5.613020   7.292863   5.592152   5.744344
    19  H    8.878530   5.621712   7.438688   5.424777   5.877240
    20  H    9.230815   5.805159   7.526121   5.760041   5.761576
    21  H    9.882568   6.544329   8.113526   6.583324   6.696307
    22  N    6.578409   3.162597   4.824128   3.313158   3.264601
    23  H    8.211746   4.909489   6.130325   5.276029   4.916245
    24  H    6.623007   3.273858   5.185363   3.106534   3.443905
    25  H    6.700243   3.284345   4.829588   3.525783   3.068299
    26  O    8.911831   5.981012   7.157023   6.200244   6.415634
    27  H    8.969049   6.291914   7.300527   6.536863   6.827713
    28  O    6.726599   4.006568   5.049488   4.323923   4.593555
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959601   0.000000
    13  O    2.168930   2.993705   0.000000
    14  Cu   4.006237   4.649002   2.018927   0.000000
    15  Cl   4.881276   5.402847   3.410976   2.436899   0.000000
    16  C    6.202441   7.019448   4.037740   2.754857   3.899459
    17  C    6.830664   7.529186   4.703142   2.905978   3.902960
    18  C    8.086397   8.774663   5.978584   4.244728   5.399002
    19  H    7.974461   8.658807   5.931519   4.384318   5.955892
    20  H    8.636613   9.249742   6.590451   4.715622   5.694677
    21  H    8.787682   9.531238   6.636313   4.995822   5.921418
    22  N    5.971415   6.550231   4.001368   2.045284   3.444955
    23  H    7.244179   7.926489   5.150637   3.320887   3.568055
    24  H    6.178483   6.714955   4.311861   2.566764   4.344554
    25  H    6.422471   6.907676   4.587125   2.586529   3.377125
    26  O    7.198317   8.066836   5.076320   4.019464   4.925898
    27  H    7.002127   7.915023   4.978017   4.297880   5.181825
    28  O    5.024475   5.871101   2.877448   2.020945   3.422999
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508642   0.000000
    18  C    2.534454   1.521327   0.000000
    19  H    2.812402   2.164306   1.086271   0.000000
    20  H    3.456345   2.138978   1.084423   1.765228   0.000000
    21  H    2.790193   2.154577   1.083417   1.762292   1.759922
    22  N    2.402420   1.473004   2.507340   2.799707   2.739666
    23  H    2.072851   1.088135   2.144534   3.054534   2.477608
    24  H    2.917350   2.051751   2.532914   2.459371   2.694703
    25  H    3.217622   2.047327   2.939249   3.416008   2.816696
    26  O    1.298562   2.373094   2.830698   3.098244   3.852732
    27  H    1.873064   3.217134   3.760448   3.904229   4.799303
    28  O    1.222246   2.394502   3.589625   3.700242   4.439853
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434853   0.000000
    23  H    2.463596   2.078138   0.000000
    24  H    3.580063   1.011829   2.878726   0.000000
    25  H    3.846984   1.009701   2.216173   1.616783   0.000000
    26  O    2.584562   3.584743   2.723940   4.008727   4.339805
    27  H    3.508338   4.271105   3.549646   4.689569   5.076863
    28  O    3.983672   2.640615   2.918116   3.144532   3.494812
                   26         27         28
    26  O    0.000000
    27  H    0.963911   0.000000
    28  O    2.211179   2.304221   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.21D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.555597    0.821513    0.448297
      2          6           0        2.829313   -0.611120    0.031710
      3          6           0        4.024890   -1.258151    0.716566
      4          1           0        4.109635   -2.285116    0.379377
      5          1           0        3.915493   -1.254446    1.796872
      6          1           0        4.956799   -0.766131    0.453551
      7          7           0        1.575185   -1.357155    0.218439
      8          1           0        3.010155   -0.554064   -1.040362
      9          1           0        1.555501   -1.778000    1.138681
     10          1           0        1.532915   -2.118631   -0.443495
     11          8           0        3.541830    1.637898    0.680419
     12          1           0        4.406617    1.226940    0.616456
     13          8           0        1.414224    1.244455    0.529587
     14         29           0       -0.011000   -0.084352    0.001312
     15         17           0        0.057735    0.194336   -2.418623
     16          6           0       -2.595294    0.793420    0.375713
     17          6           0       -2.861044   -0.651001    0.030711
     18          6           0       -4.004213   -1.264888    0.824903
     19          1           0       -3.791241   -1.252598    1.890021
     20          1           0       -4.146818   -2.292268    0.508472
     21          1           0       -4.923716   -0.719415    0.649502
     22          7           0       -1.586952   -1.377271    0.168415
     23          1           0       -3.119543   -0.640614   -1.026222
     24          1           0       -1.549569   -1.840873    1.067011
     25          1           0       -1.534206   -2.106762   -0.527685
     26          8           0       -3.654128    1.528760    0.531946
     27          1           0       -3.413391    2.446774    0.700532
     28          8           0       -1.462457    1.243894    0.463106
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9308745      0.2937182      0.2886804
 Leave Link  202 at Thu Jul  1 21:09:03 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.4617848127 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2197
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.80D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    298.256 Ang**2
 GePol: Cavity volume                                =    306.164 Ang**3
 Leave Link  301 at Thu Jul  1 21:09:03 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.32D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.32D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 21:09:05 2021, MaxMem=  4294967296 cpu:        29.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 21:09:06 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999968   -0.007941    0.000434    0.000023 Ang=  -0.91 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05091545372    
 Leave Link  401 at Thu Jul  1 21:09:09 2021, MaxMem=  4294967296 cpu:        48.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14480427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for    124.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1964    641.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    458.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.85D-09 for   1962   1960.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.44D-15 for    160.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.01D-15 for   1590    956.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for     17.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.24D-16 for   2162    896.
 E= -2747.58973855846    
 DIIS: error= 4.31D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58973855846     IErMin= 1 ErrMin= 4.31D-04
 ErrMax= 4.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=4.38D-04 MaxDP=5.34D-02              OVMax= 3.90D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.88D-04    CP:  9.97D-01
 E= -2747.59013312974     Delta-E=       -0.000394571274 Rises=F Damp=F
 DIIS: error= 8.05D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59013312974     IErMin= 2 ErrMin= 8.05D-05
 ErrMax= 8.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 1.25D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D+00 0.111D+01
 Coeff:     -0.109D+00 0.111D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.60D-05 MaxDP=1.01D-02 DE=-3.95D-04 OVMax= 9.46D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.83D-05    CP:  9.98D-01  1.09D+00
 E= -2747.59014736003     Delta-E=       -0.000014230298 Rises=F Damp=F
 DIIS: error= 3.18D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59014736003     IErMin= 3 ErrMin= 3.18D-05
 ErrMax= 3.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-06 BMatP= 2.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.426D-01 0.321D+00 0.721D+00
 Coeff:     -0.426D-01 0.321D+00 0.721D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.66D-05 MaxDP=3.70D-03 DE=-1.42D-05 OVMax= 2.32D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  9.98D-01  1.10D+00  9.54D-01
 E= -2747.59014840813     Delta-E=       -0.000001048094 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59014840813     IErMin= 4 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 5.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-03-0.558D-01 0.335D+00 0.720D+00
 Coeff:      0.211D-03-0.558D-01 0.335D+00 0.720D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.90D-06 MaxDP=8.19D-04 DE=-1.05D-06 OVMax= 1.55D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.29D-06    CP:  9.98D-01  1.10D+00  1.03D+00  8.70D-01
 E= -2747.59014880886     Delta-E=       -0.000000400730 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59014880886     IErMin= 5 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-02-0.383D-01 0.113D+00 0.305D+00 0.618D+00
 Coeff:      0.190D-02-0.383D-01 0.113D+00 0.305D+00 0.618D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.41D-06 MaxDP=3.85D-04 DE=-4.01D-07 OVMax= 1.03D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  9.98D-01  1.10D+00  1.06D+00  9.16D-01  9.87D-01
 E= -2747.59014888563     Delta-E=       -0.000000076770 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59014888563     IErMin= 6 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-03 0.914D-03-0.480D-01-0.854D-01 0.201D+00 0.931D+00
 Coeff:      0.611D-03 0.914D-03-0.480D-01-0.854D-01 0.201D+00 0.931D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=3.81D-04 DE=-7.68D-08 OVMax= 1.58D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  9.98D-01  1.10D+00  1.07D+00  9.25D-01  1.38D+00
                    CP:  1.59D+00
 E= -2747.59014897823     Delta-E=       -0.000000092603 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59014897823     IErMin= 7 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 5.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02 0.223D-01-0.539D-01-0.160D+00-0.405D+00-0.196D+00
 Coeff-Com:  0.179D+01
 Coeff:     -0.121D-02 0.223D-01-0.539D-01-0.160D+00-0.405D+00-0.196D+00
 Coeff:      0.179D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.03D-06 MaxDP=7.74D-04 DE=-9.26D-08 OVMax= 3.25D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  9.98D-01  1.10D+00  1.09D+00  9.97D-01  2.00D+00
                    CP:  3.00D+00  2.38D+00
 E= -2747.59014913043     Delta-E=       -0.000000152198 Rises=F Damp=F
 DIIS: error= 7.90D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59014913043     IErMin= 8 ErrMin= 7.90D-06
 ErrMax= 7.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 3.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-02 0.112D-01 0.782D-02-0.218D-01-0.357D+00-0.804D+00
 Coeff-Com:  0.869D+00 0.130D+01
 Coeff:     -0.110D-02 0.112D-01 0.782D-02-0.218D-01-0.357D+00-0.804D+00
 Coeff:      0.869D+00 0.130D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.12D-06 MaxDP=9.12D-04 DE=-1.52D-07 OVMax= 3.85D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.70D-06    CP:  9.98D-01  1.10D+00  1.11D+00  9.98D-01  2.77D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00
 E= -2747.59014926151     Delta-E=       -0.000000131085 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59014926151     IErMin= 9 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 2.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-03-0.158D-01 0.689D-01 0.165D+00 0.143D+00-0.494D+00
 Coeff-Com: -0.129D+01 0.116D+01 0.126D+01
 Coeff:      0.397D-03-0.158D-01 0.689D-01 0.165D+00 0.143D+00-0.494D+00
 Coeff:     -0.129D+01 0.116D+01 0.126D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.23D-03 DE=-1.31D-07 OVMax= 5.31D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.12D-06    CP:  9.98D-01  1.11D+00  1.14D+00  1.06D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2747.59014935450     Delta-E=       -0.000000092991 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59014935450     IErMin=10 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 1.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-03-0.910D-02 0.251D-01 0.699D-01 0.138D+00 0.109D-02
 Coeff-Com: -0.735D+00 0.189D+00 0.477D+00 0.843D+00
 Coeff:      0.427D-03-0.910D-02 0.251D-01 0.699D-01 0.138D+00 0.109D-02
 Coeff:     -0.735D+00 0.189D+00 0.477D+00 0.843D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.98D-06 MaxDP=3.10D-04 DE=-9.30D-08 OVMax= 1.42D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.93D-07    CP:  9.98D-01  1.11D+00  1.14D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.35D+00
 E= -2747.59014936305     Delta-E=       -0.000000008547 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59014936305     IErMin=11 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-10 BMatP= 2.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-04 0.619D-03-0.667D-02-0.137D-01 0.719D-02 0.102D+00
 Coeff-Com:  0.538D-01-0.174D+00-0.132D+00 0.247D+00 0.915D+00
 Coeff:      0.384D-04 0.619D-03-0.667D-02-0.137D-01 0.719D-02 0.102D+00
 Coeff:      0.538D-01-0.174D+00-0.132D+00 0.247D+00 0.915D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.12D-07 MaxDP=9.24D-05 DE=-8.55D-09 OVMax= 4.54D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  9.98D-01  1.11D+00  1.14D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.45D+00
                    CP:  1.29D+00
 E= -2747.59014936501     Delta-E=       -0.000000001960 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59014936501     IErMin=12 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 9.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03 0.264D-02-0.802D-02-0.221D-01-0.368D-01 0.218D-01
 Coeff-Com:  0.210D+00-0.849D-01-0.158D+00-0.183D+00 0.188D+00 0.107D+01
 Coeff:     -0.111D-03 0.264D-02-0.802D-02-0.221D-01-0.368D-01 0.218D-01
 Coeff:      0.210D+00-0.849D-01-0.158D+00-0.183D+00 0.188D+00 0.107D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.01D-07 MaxDP=6.36D-05 DE=-1.96D-09 OVMax= 3.31D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  9.98D-01  1.11D+00  1.14D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.49D+00
                    CP:  1.47D+00  1.96D+00
 E= -2747.59014936662     Delta-E=       -0.000000001608 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59014936662     IErMin=13 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 6.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04-0.110D-02 0.937D-02 0.191D-01-0.547D-02-0.121D+00
 Coeff-Com: -0.100D+00 0.231D+00 0.173D+00-0.275D+00-0.113D+01-0.112D+00
 Coeff-Com:  0.231D+01
 Coeff:     -0.303D-04-0.110D-02 0.937D-02 0.191D-01-0.547D-02-0.121D+00
 Coeff:     -0.100D+00 0.231D+00 0.173D+00-0.275D+00-0.113D+01-0.112D+00
 Coeff:      0.231D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.47D-04 DE=-1.61D-09 OVMax= 7.76D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.22D-07    CP:  9.98D-01  1.11D+00  1.14D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.56D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00
 E= -2747.59014936949     Delta-E=       -0.000000002869 Rises=F Damp=F
 DIIS: error= 8.72D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59014936949     IErMin=14 ErrMin= 8.72D-07
 ErrMax= 8.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 4.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.943D-04-0.323D-02 0.130D-01 0.317D-01 0.340D-01-0.843D-01
 Coeff-Com: -0.266D+00 0.206D+00 0.258D+00 0.268D-01-0.804D+00-0.113D+01
 Coeff-Com:  0.128D+01 0.144D+01
 Coeff:      0.943D-04-0.323D-02 0.130D-01 0.317D-01 0.340D-01-0.843D-01
 Coeff:     -0.266D+00 0.206D+00 0.258D+00 0.268D-01-0.804D+00-0.113D+01
 Coeff:      0.128D+01 0.144D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.76D-04 DE=-2.87D-09 OVMax= 9.31D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.24D-07    CP:  9.98D-01  1.11D+00  1.14D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2747.59014937138     Delta-E=       -0.000000001890 Rises=F Damp=F
 DIIS: error= 3.26D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59014937138     IErMin=15 ErrMin= 3.26D-07
 ErrMax= 3.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.584D-04-0.122D-02 0.304D-02 0.864D-02 0.206D-01 0.363D-02
 Coeff-Com: -0.983D-01 0.945D-02 0.765D-01 0.115D+00 0.252D-01-0.556D+00
 Coeff-Com: -0.205D+00 0.743D+00 0.856D+00
 Coeff:      0.584D-04-0.122D-02 0.304D-02 0.864D-02 0.206D-01 0.363D-02
 Coeff:     -0.983D-01 0.945D-02 0.765D-01 0.115D+00 0.252D-01-0.556D+00
 Coeff:     -0.205D+00 0.743D+00 0.856D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=7.01D-05 DE=-1.89D-09 OVMax= 3.71D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  9.98D-01  1.11D+00  1.15D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2747.59014937176     Delta-E=       -0.000000000384 Rises=F Damp=F
 DIIS: error= 9.14D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59014937176     IErMin=16 ErrMin= 9.14D-08
 ErrMax= 9.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 7.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.981D-05 0.605D-03-0.306D-02-0.704D-02-0.320D-02 0.279D-01
 Coeff-Com:  0.506D-01-0.655D-01-0.501D-01 0.259D-01 0.261D+00 0.157D+00
 Coeff-Com: -0.452D+00-0.201D+00 0.274D+00 0.985D+00
 Coeff:     -0.981D-05 0.605D-03-0.306D-02-0.704D-02-0.320D-02 0.279D-01
 Coeff:      0.506D-01-0.655D-01-0.501D-01 0.259D-01 0.261D+00 0.157D+00
 Coeff:     -0.452D+00-0.201D+00 0.274D+00 0.985D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=2.38D-05 DE=-3.84D-10 OVMax= 1.27D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.83D-08    CP:  9.98D-01  1.11D+00  1.15D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.40D+00
 E= -2747.59014937182     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59014937182     IErMin=17 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.826D-05 0.250D-03-0.935D-03-0.226D-02-0.295D-02 0.491D-02
 Coeff-Com:  0.205D-01-0.134D-01-0.179D-01-0.784D-02 0.484D-01 0.873D-01
 Coeff-Com: -0.643D-01-0.116D+00-0.373D-01 0.186D+00 0.915D+00
 Coeff:     -0.826D-05 0.250D-03-0.935D-03-0.226D-02-0.295D-02 0.491D-02
 Coeff:      0.205D-01-0.134D-01-0.179D-01-0.784D-02 0.484D-01 0.873D-01
 Coeff:     -0.643D-01-0.116D+00-0.373D-01 0.186D+00 0.915D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.36D-08 MaxDP=4.82D-06 DE=-5.82D-11 OVMax= 1.39D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  9.98D-01  1.11D+00  1.15D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.45D+00  1.20D+00
 E= -2747.59014937182     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 9.21D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59014937182     IErMin=18 ErrMin= 9.21D-09
 ErrMax= 9.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-06-0.620D-04 0.412D-03 0.908D-03-0.133D-03-0.504D-02
 Coeff-Com: -0.486D-02 0.101D-01 0.650D-02-0.848D-02-0.432D-01-0.113D-01
 Coeff-Com:  0.826D-01 0.126D-01-0.728D-01-0.174D+00 0.255D+00 0.951D+00
 Coeff:     -0.274D-06-0.620D-04 0.412D-03 0.908D-03-0.133D-03-0.504D-02
 Coeff:     -0.486D-02 0.101D-01 0.650D-02-0.848D-02-0.432D-01-0.113D-01
 Coeff:      0.826D-01 0.126D-01-0.728D-01-0.174D+00 0.255D+00 0.951D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.77D-06 DE=-4.55D-12 OVMax= 5.09D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.43D-09    CP:  9.98D-01  1.11D+00  1.15D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.46D+00  1.31D+00  1.19D+00
 E= -2747.59014937178     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 6.91D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59014937182     IErMin=19 ErrMin= 6.91D-09
 ErrMax= 6.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-14 BMatP= 3.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-05-0.646D-04 0.294D-03 0.675D-03 0.536D-03-0.239D-02
 Coeff-Com: -0.504D-02 0.511D-02 0.537D-02-0.114D-02-0.208D-01-0.197D-01
 Coeff-Com:  0.355D-01 0.251D-01-0.139D-01-0.835D-01-0.961D-01 0.273D+00
 Coeff-Com:  0.897D+00
 Coeff:      0.148D-05-0.646D-04 0.294D-03 0.675D-03 0.536D-03-0.239D-02
 Coeff:     -0.504D-02 0.511D-02 0.537D-02-0.114D-02-0.208D-01-0.197D-01
 Coeff:      0.355D-01 0.251D-01-0.139D-01-0.835D-01-0.961D-01 0.273D+00
 Coeff:      0.897D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.07D-09 MaxDP=8.88D-07 DE= 4.55D-11 OVMax= 1.41D-07

 Error on total polarization charges =  0.01479
 SCF Done:  E(UBHandHLYP) =  -2747.59014937     A.U. after   19 cycles
            NFock= 19  Conv=0.71D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739175036259D+03 PE=-9.640219178764D+03 EE= 2.586992208320D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 21:11:57 2021, MaxMem=  4294967296 cpu:      2659.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18041173D+03


 **** Warning!!: The largest beta MO coefficient is  0.17406647D+03

 Leave Link  801 at Thu Jul  1 21:11:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 21:11:59 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 21:11:59 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     279
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 21:16:17 2021, MaxMem=  4294967296 cpu:      4091.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.97D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 7.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-01 6.11D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-03 6.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-05 8.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-07 4.11D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-09 3.94D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.22D-11 3.33D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-13 2.67D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-15 2.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 21:33:19 2021, MaxMem=  4294967296 cpu:     16327.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     279
 Leave Link  701 at Thu Jul  1 21:33:29 2021, MaxMem=  4294967296 cpu:       152.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 21:33:29 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 21:36:57 2021, MaxMem=  4294967296 cpu:      3308.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.84909946D-01-3.56370920D+00 3.95335049D+00
 Polarizability= 1.84475150D+02-4.63148420D-01 1.48650193D+02
                 9.76281845D-02 8.84135847D-01 1.36072717D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000019365    0.000030232    0.000001072
      2        6          -0.000034615    0.000020716    0.000052221
      3        6           0.000010557    0.000000231   -0.000016291
      4        1          -0.000004014   -0.000014194   -0.000004124
      5        1          -0.000002249    0.000018806    0.000006132
      6        1           0.000006630    0.000021584   -0.000014475
      7        7           0.000037111   -0.000017037   -0.000010881
      8        1           0.000014381   -0.000025933   -0.000023297
      9        1          -0.000016207   -0.000002010    0.000016493
     10        1           0.000026675   -0.000016571   -0.000021019
     11        8           0.000002308    0.000018555   -0.000045181
     12        1          -0.000013321   -0.000005860    0.000008532
     13        8           0.000006664   -0.000006951    0.000002480
     14       29           0.000007713   -0.000030805    0.000014611
     15       17          -0.000000590   -0.000003147   -0.000002263
     16        6           0.000014565   -0.000023317    0.000002544
     17        6          -0.000005119    0.000015246    0.000015825
     18        6           0.000002204   -0.000003472    0.000011013
     19        1          -0.000022032    0.000010597    0.000031523
     20        1           0.000003343   -0.000030478    0.000015802
     21        1          -0.000000830    0.000001437    0.000015549
     22        7           0.000028696    0.000011346   -0.000063439
     23        1           0.000018302   -0.000021783    0.000036541
     24        1          -0.000014599   -0.000003020    0.000030821
     25        1          -0.000017636   -0.000014069   -0.000030284
     26        8           0.000001521    0.000008197    0.000007735
     27        1          -0.000006080    0.000026993   -0.000003333
     28        8          -0.000024011    0.000034707   -0.000034307
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000063439 RMS     0.000020289
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 21:36:58 2021, MaxMem=  4294967296 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000042721 RMS     0.000012751
 Search for a local minimum.
 Step number  24 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12751D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.84D-05 DEPred=-6.16D-06 R= 4.60D+00
 TightC=F SS=  1.41D+00  RLast= 9.36D-02 DXNew= 1.7838D-01 2.8071D-01
 Trust test= 4.60D+00 RLast= 9.36D-02 DXMaxT set to 1.78D-01
 ITU=  1 -1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1
 ITU=  1  0  0  0
     Eigenvalues ---    0.00085   0.00112   0.00242   0.00299   0.00315
     Eigenvalues ---    0.00332   0.00359   0.00500   0.00964   0.01133
     Eigenvalues ---    0.01380   0.01418   0.01721   0.01879   0.02047
     Eigenvalues ---    0.02618   0.02922   0.03100   0.03450   0.03716
     Eigenvalues ---    0.04013   0.04061   0.04200   0.04733   0.04756
     Eigenvalues ---    0.04775   0.04808   0.04919   0.04947   0.04995
     Eigenvalues ---    0.05197   0.05323   0.05733   0.05874   0.06486
     Eigenvalues ---    0.07812   0.08242   0.09135   0.10173   0.12950
     Eigenvalues ---    0.13038   0.13455   0.13498   0.13581   0.15998
     Eigenvalues ---    0.16186   0.16328   0.17070   0.17699   0.18027
     Eigenvalues ---    0.21134   0.21258   0.23849   0.25276   0.29753
     Eigenvalues ---    0.30451   0.31496   0.31636   0.33575   0.34130
     Eigenvalues ---    0.35898   0.35970   0.36061   0.36113   0.36318
     Eigenvalues ---    0.36664   0.36998   0.37189   0.46943   0.47164
     Eigenvalues ---    0.48011   0.48145   0.51075   0.51591   0.55290
     Eigenvalues ---    0.56104   0.80923   0.82583
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21
 RFO step:  Lambda=-1.75289393D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.1290249003D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.59038    0.31425    0.10142   -0.00606
 Iteration  1 RMS(Cart)=  0.00317858 RMS(Int)=  0.00000427
 Iteration  2 RMS(Cart)=  0.00000700 RMS(Int)=  0.00000169
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000169
 ITry= 1 IFail=0 DXMaxC= 1.40D-02 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86647   0.00000  -0.00006   0.00008   0.00002   2.86649
    R2        2.45884   0.00000  -0.00001  -0.00002  -0.00003   2.45881
    R3        2.30533  -0.00001  -0.00005   0.00007   0.00003   2.30535
    R4        2.87653   0.00002  -0.00005   0.00009   0.00003   2.87656
    R5        2.78007  -0.00004  -0.00005  -0.00003  -0.00008   2.77998
    R6        2.05737   0.00001   0.00003   0.00000   0.00002   2.05739
    R7        2.04888  -0.00001  -0.00001   0.00000  -0.00001   2.04887
    R8        2.05193   0.00001  -0.00002   0.00002   0.00000   2.05193
    R9        2.05252   0.00000   0.00002  -0.00002  -0.00001   2.05251
   R10        1.91259   0.00000   0.00007  -0.00008  -0.00001   1.91258
   R11        1.90833  -0.00002   0.00001  -0.00004  -0.00003   1.90830
   R12        3.86501   0.00001   0.00036  -0.00005   0.00031   3.86532
   R13        1.81338   0.00000   0.00001  -0.00001   0.00000   1.81339
   R14        3.81522  -0.00001  -0.00003  -0.00076  -0.00080   3.81442
   R15        4.60507   0.00000  -0.00048   0.00027  -0.00021   4.60486
   R16        3.86503  -0.00001  -0.00019  -0.00028  -0.00047   3.86456
   R17        3.81903   0.00003   0.00115   0.00005   0.00120   3.82024
   R18        2.85092   0.00001   0.00016  -0.00013   0.00003   2.85095
   R19        2.45393  -0.00001   0.00000   0.00000   0.00000   2.45392
   R20        2.30971   0.00000   0.00000  -0.00002  -0.00002   2.30969
   R21        2.87489   0.00001  -0.00012   0.00000  -0.00012   2.87477
   R22        2.78357  -0.00003   0.00004  -0.00010  -0.00006   2.78351
   R23        2.05628   0.00003   0.00005   0.00002   0.00007   2.05635
   R24        2.05276   0.00000  -0.00004   0.00004   0.00000   2.05276
   R25        2.04926  -0.00001  -0.00002   0.00000  -0.00001   2.04925
   R26        2.04736   0.00000   0.00000   0.00000   0.00000   2.04737
   R27        1.91208   0.00000   0.00006  -0.00005   0.00002   1.91210
   R28        1.90806  -0.00004  -0.00002   0.00000  -0.00002   1.90804
   R29        1.82153  -0.00001  -0.00002   0.00001  -0.00001   1.82152
    A1        2.09995  -0.00001   0.00012  -0.00012   0.00000   2.09995
    A2        2.11130   0.00001  -0.00014   0.00019   0.00005   2.11136
    A3        2.07116  -0.00001   0.00001  -0.00006  -0.00005   2.07110
    A4        2.00383   0.00001  -0.00002  -0.00001  -0.00003   2.00380
    A5        1.86530  -0.00001  -0.00006   0.00012   0.00006   1.86535
    A6        1.82442  -0.00001  -0.00008   0.00002  -0.00007   1.82435
    A7        1.97894  -0.00002   0.00015  -0.00021  -0.00006   1.97887
    A8        1.91224   0.00001  -0.00004  -0.00003  -0.00007   1.91217
    A9        1.86833   0.00002   0.00004   0.00015   0.00019   1.86852
   A10        1.90084  -0.00002  -0.00006  -0.00003  -0.00009   1.90075
   A11        1.94662   0.00001   0.00014  -0.00014   0.00000   1.94662
   A12        1.95238   0.00003  -0.00004   0.00014   0.00010   1.95249
   A13        1.89707   0.00000  -0.00005   0.00005   0.00000   1.89707
   A14        1.86158   0.00000   0.00003  -0.00001   0.00003   1.86160
   A15        1.90267  -0.00001  -0.00003  -0.00001  -0.00004   1.90263
   A16        1.92075   0.00000   0.00004   0.00002   0.00006   1.92081
   A17        1.91227  -0.00001  -0.00003   0.00000  -0.00002   1.91224
   A18        1.90930   0.00001  -0.00001   0.00032   0.00030   1.90960
   A19        1.85629   0.00000   0.00002  -0.00007  -0.00005   1.85624
   A20        1.91794  -0.00001  -0.00049   0.00015  -0.00033   1.91760
   A21        1.94680   0.00001   0.00046  -0.00043   0.00003   1.94683
   A22        1.98502  -0.00003   0.00009  -0.00016  -0.00007   1.98495
   A23        1.99858  -0.00001   0.00025   0.00011   0.00036   1.99894
   A24        1.40437  -0.00001  -0.00011   0.00027   0.00016   1.40452
   A25        1.72614  -0.00001   0.00085   0.00017   0.00101   1.72715
   A26        1.76757   0.00001   0.00031  -0.00022   0.00009   1.76767
   A27        2.79858   0.00000  -0.00048   0.00004  -0.00044   2.79814
   A28        1.73621   0.00000   0.00084   0.00022   0.00106   1.73727
   A29        2.78942   0.00000  -0.00041   0.00084   0.00043   2.78985
   A30        1.58543   0.00001  -0.00015   0.00026   0.00010   1.58553
   A31        1.74686  -0.00001  -0.00056  -0.00106  -0.00162   1.74525
   A32        1.74366   0.00001  -0.00033  -0.00002  -0.00035   1.74332
   A33        1.41355  -0.00001  -0.00031  -0.00005  -0.00036   1.41319
   A34        2.01092  -0.00001   0.00012  -0.00002   0.00010   2.01102
   A35        2.13234   0.00001  -0.00017  -0.00002  -0.00019   2.13214
   A36        2.13937   0.00001   0.00005   0.00004   0.00009   2.13946
   A37        1.98158   0.00001   0.00045   0.00002   0.00047   1.98205
   A38        1.87373  -0.00001  -0.00030   0.00000  -0.00030   1.87343
   A39        1.82847   0.00001  -0.00022   0.00008  -0.00014   1.82833
   A40        1.98471   0.00001   0.00023  -0.00007   0.00016   1.98487
   A41        1.90966  -0.00001   0.00010   0.00012   0.00021   1.90987
   A42        1.87653  -0.00001  -0.00034  -0.00014  -0.00048   1.87605
   A43        1.93905   0.00004   0.00022  -0.00010   0.00013   1.93918
   A44        1.90581  -0.00003  -0.00008  -0.00002  -0.00010   1.90570
   A45        1.92844   0.00000  -0.00001   0.00004   0.00003   1.92846
   A46        1.89929   0.00000  -0.00004   0.00000  -0.00004   1.89925
   A47        1.89594  -0.00001  -0.00001   0.00004   0.00004   1.89597
   A48        1.89457   0.00000  -0.00009   0.00003  -0.00006   1.89451
   A49        1.92534   0.00002  -0.00080   0.00002  -0.00078   1.92455
   A50        1.91105   0.00002   0.00079  -0.00007   0.00073   1.91178
   A51        1.93921  -0.00001   0.00003   0.00028   0.00031   1.93952
   A52        1.91866   0.00000   0.00015  -0.00002   0.00012   1.91878
   A53        1.91448  -0.00002  -0.00015  -0.00017  -0.00032   1.91416
   A54        1.85386   0.00000   0.00002  -0.00004  -0.00001   1.85385
   A55        1.93554   0.00000   0.00006  -0.00007  -0.00001   1.93553
   A56        1.99007  -0.00001  -0.00064  -0.00008  -0.00071   1.98936
    D1        0.65641   0.00002  -0.00130   0.00173   0.00042   0.65684
    D2        2.86717   0.00001  -0.00117   0.00153   0.00036   2.86753
    D3       -1.43904   0.00001  -0.00119   0.00176   0.00057  -1.43848
    D4       -2.52797   0.00002  -0.00139   0.00172   0.00033  -2.52763
    D5       -0.31721   0.00000  -0.00126   0.00153   0.00027  -0.31694
    D6        1.65976   0.00001  -0.00128   0.00175   0.00048   1.66024
    D7       -0.06473   0.00002   0.00030   0.00016   0.00046  -0.06427
    D8        3.11867   0.00003   0.00039   0.00015   0.00054   3.11922
    D9       -0.03956   0.00000   0.00140  -0.00033   0.00107  -0.03849
   D10        3.05994   0.00000   0.00132  -0.00034   0.00099   3.06092
   D11        3.10428   0.00000   0.00032   0.00019   0.00051   3.10479
   D12        1.01058   0.00001   0.00033   0.00024   0.00057   1.01115
   D13       -1.12559   0.00000   0.00030   0.00025   0.00055  -1.12504
   D14        0.95316   0.00001   0.00030   0.00021   0.00051   0.95366
   D15       -1.14055   0.00002   0.00031   0.00026   0.00057  -1.13998
   D16        3.00646   0.00001   0.00028   0.00027   0.00055   3.00701
   D17       -1.13276   0.00000   0.00018   0.00018   0.00036  -1.13240
   D18        3.05673   0.00001   0.00019   0.00023   0.00042   3.05715
   D19        0.92055   0.00000   0.00016   0.00024   0.00040   0.92095
   D20       -1.61529   0.00000   0.00102  -0.00232  -0.00130  -1.61660
   D21        2.63270   0.00000   0.00098  -0.00224  -0.00126   2.63144
   D22        0.49352  -0.00001   0.00043  -0.00192  -0.00148   0.49204
   D23        0.61019   0.00000   0.00105  -0.00239  -0.00134   0.60885
   D24       -1.42500   0.00000   0.00101  -0.00231  -0.00130  -1.42630
   D25        2.71900  -0.00001   0.00047  -0.00199  -0.00152   2.71748
   D26        2.72103   0.00001   0.00112  -0.00246  -0.00134   2.71970
   D27        0.68584   0.00001   0.00108  -0.00238  -0.00130   0.68455
   D28       -1.45334   0.00000   0.00054  -0.00205  -0.00152  -1.45485
   D29       -0.42533   0.00000   0.00015   0.00141   0.00157  -0.42376
   D30        1.28865   0.00001   0.00088   0.00165   0.00252   1.29117
   D31        3.07307   0.00000   0.00057   0.00054   0.00110   3.07417
   D32       -1.55579  -0.00001   0.00031  -0.00022   0.00009  -1.55570
   D33        1.68519   0.00001  -0.00011   0.00174   0.00163   1.68682
   D34       -2.88401   0.00001   0.00062   0.00197   0.00258  -2.88143
   D35       -1.09959   0.00001   0.00031   0.00086   0.00116  -1.09843
   D36        0.55474   0.00000   0.00004   0.00010   0.00015   0.55488
   D37       -2.54377   0.00001  -0.00011   0.00148   0.00137  -2.54239
   D38       -0.82979   0.00001   0.00062   0.00171   0.00233  -0.82746
   D39        0.95463   0.00001   0.00031   0.00060   0.00091   0.95554
   D40        2.60896   0.00000   0.00004  -0.00016  -0.00011   2.60886
   D41        0.26687  -0.00001  -0.00085  -0.00066  -0.00151   0.26536
   D42       -1.43531   0.00000  -0.00158  -0.00084  -0.00242  -1.43773
   D43        1.95557   0.00000  -0.00028  -0.00046  -0.00074   1.95482
   D44        3.09929  -0.00001  -0.00125  -0.00087  -0.00213   3.09716
   D45       -3.13614   0.00002   0.00375   0.00034   0.00409  -3.13205
   D46        1.03331   0.00000   0.00356   0.00040   0.00396   1.03727
   D47       -1.00903   0.00000   0.00303   0.00032   0.00335  -1.00568
   D48        1.52347   0.00002   0.00333  -0.00012   0.00322   1.52669
   D49       -0.59027   0.00000   0.00315  -0.00006   0.00310  -0.58717
   D50       -2.63261  -0.00001   0.00262  -0.00014   0.00248  -2.63013
   D51       -1.36836   0.00001   0.00456   0.00021   0.00478  -1.36359
   D52        2.80108  -0.00001   0.00438   0.00027   0.00465   2.80573
   D53        0.75874  -0.00001   0.00385   0.00019   0.00404   0.76278
   D54        0.35167   0.00002   0.00426   0.00032   0.00458   0.35625
   D55       -1.76207   0.00000   0.00407   0.00038   0.00446  -1.75761
   D56        2.47877   0.00000   0.00354   0.00030   0.00384   2.48261
   D57       -1.94977  -0.00001  -0.00294   0.00030  -0.00264  -1.95242
   D58       -3.05197  -0.00001  -0.00276  -0.00132  -0.00408  -3.05605
   D59        1.48987  -0.00002  -0.00358  -0.00158  -0.00516   1.48471
   D60       -0.23387  -0.00001  -0.00300  -0.00049  -0.00349  -0.23736
   D61       -0.73168   0.00001   0.00309  -0.00050   0.00259  -0.72909
   D62       -2.94069   0.00001   0.00270  -0.00042   0.00228  -2.93841
   D63        1.35091   0.00002   0.00332  -0.00030   0.00302   1.35392
   D64        2.44497   0.00001   0.00299  -0.00038   0.00261   2.44759
   D65        0.23597   0.00000   0.00260  -0.00030   0.00230   0.23827
   D66       -1.75562   0.00001   0.00322  -0.00018   0.00304  -1.75259
   D67       -3.08553  -0.00001  -0.00014   0.00019   0.00004  -3.08549
   D68        0.02085  -0.00001  -0.00005   0.00006   0.00001   0.02086
   D69        0.05894   0.00001   0.00098   0.00057   0.00155   0.06050
   D70       -3.04501   0.00001   0.00087   0.00071   0.00158  -3.04343
   D71       -1.06642   0.00000  -0.00090   0.00005  -0.00085  -1.06728
   D72        3.12181   0.00000  -0.00094   0.00012  -0.00082   3.12098
   D73        1.03923   0.00001  -0.00077   0.00006  -0.00071   1.03853
   D74        1.08284   0.00000  -0.00076   0.00001  -0.00075   1.08209
   D75       -1.01211   0.00000  -0.00080   0.00008  -0.00072  -1.01283
   D76       -3.09468   0.00001  -0.00063   0.00002  -0.00060  -3.09529
   D77       -3.10201  -0.00002  -0.00097  -0.00014  -0.00111  -3.10312
   D78        1.08622  -0.00002  -0.00101  -0.00007  -0.00108   1.08515
   D79       -0.99635   0.00000  -0.00084  -0.00012  -0.00096  -0.99731
   D80       -0.39596  -0.00002  -0.00472  -0.00016  -0.00488  -0.40083
   D81        1.71324   0.00001  -0.00415  -0.00024  -0.00440   1.70885
   D82       -2.53761  -0.00001  -0.00412  -0.00040  -0.00453  -2.54214
   D83       -2.60311  -0.00003  -0.00524  -0.00013  -0.00537  -2.60848
   D84       -0.49391   0.00000  -0.00467  -0.00022  -0.00489  -0.49880
   D85        1.53842  -0.00002  -0.00465  -0.00038  -0.00502   1.53340
   D86        1.56315  -0.00002  -0.00527  -0.00013  -0.00540   1.55775
   D87       -2.61084   0.00001  -0.00470  -0.00022  -0.00492  -2.61576
   D88       -0.57850  -0.00001  -0.00468  -0.00038  -0.00505  -0.58356
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.013983     0.001800     NO 
 RMS     Displacement     0.003180     0.001200     NO 
 Predicted change in Energy=-1.065821D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 21:36:59 2021, MaxMem=  4294967296 cpu:        22.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.738072   -0.330039   -0.984667
      2          6           0        2.905289    0.252622    0.405826
      3          6           0        4.118061    1.156303    0.578088
      4          1           0        4.124095    1.547162    1.589383
      5          1           0        4.095771    1.990079   -0.117153
      6          1           0        5.049380    0.612579    0.448795
      7          7           0        1.634474    0.909220    0.749418
      8          1           0        3.002258   -0.615383    1.055816
      9          1           0        1.668115    1.887170    0.490933
     10          1           0        1.500550    0.884019    1.750011
     11          8           0        3.779403   -0.700925   -1.671005
     12          1           0        4.614527   -0.515282   -1.236331
     13          8           0        1.629577   -0.501978   -1.464179
     14         29           0        0.101501   -0.018335   -0.237220
     15         17           0       -0.018159   -2.062484    1.083793
     16          6           0       -2.396867   -0.209390   -1.382148
     17          6           0       -2.760976    0.449284   -0.074626
     18          6           0       -3.869647    1.483086   -0.202462
     19          1           0       -3.575527    2.292210   -0.864881
     20          1           0       -4.087969    1.894539    0.776823
     21          1           0       -4.771037    1.026251   -0.593098
     22          7           0       -1.518224    0.982184    0.509522
     23          1           0       -3.098178   -0.366210    0.562073
     24          1           0       -1.433268    1.968279    0.299247
     25          1           0       -1.557790    0.910839    1.515913
     26          8           0       -3.401853   -0.524870   -2.141578
     27          1           0       -3.102820   -0.984736   -2.934180
     28          8           0       -1.239476   -0.460993   -1.683813
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516881   0.000000
     3  C    2.560427   1.522212   0.000000
     4  H    3.474288   2.135914   1.084216   0.000000
     5  H    2.824690   2.170141   1.085836   1.763304   0.000000
     6  H    2.878452   2.174521   1.086143   1.740844   1.768382
     7  N    2.400155   1.471104   2.501721   2.703835   2.824391
     8  H    2.077207   1.088725   2.147583   2.493955   3.059421
     9  H    2.870231   2.051728   2.558125   2.711833   2.504770
    10  H    3.237879   2.044207   2.880782   2.710821   3.383022
    11  O    1.301148   2.446744   2.936393   3.975278   3.123467
    12  H    1.902296   2.491556   2.516503   3.532543   2.792580
    13  O    1.219941   2.386165   3.621229   4.443629   3.755920
    14  Cu   2.758142   2.889317   4.263480   4.687060   4.472397
    15  Cl   3.857033   3.790238   5.265419   5.517557   5.898301
    16  C    5.151713   5.614550   6.939160   7.378240   6.970813
    17  C    5.628060   5.689997   6.946011   7.167878   7.027862
    18  C    6.896465   6.912584   8.032405   8.192358   7.981992
    19  H    6.837549   6.911989   7.909725   8.115583   7.713572
    20  H    7.392323   7.192996   8.241567   8.259475   8.232978
    21  H    7.640653   7.779610   8.966865   9.173764   8.931728
    22  N    4.697934   4.484470   5.639390   5.772439   5.738075
    23  H    6.037841   6.037299   7.375121   7.541723   7.600417
    24  H    4.932624   4.666681   5.617322   5.720670   5.544739
    25  H    5.123193   4.645924   5.758042   5.717877   5.982843
    26  O    6.251007   6.846445   8.171416   8.651779   8.163187
    27  H    6.192354   6.984559   8.310306   8.893898   8.282805
    28  O    4.040649   4.696266   6.036145   6.596544   6.076762
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440923   0.000000
     8  H    2.463143   2.071020   0.000000
     9  H    3.613767   1.012093   2.891678   0.000000
    10  H    3.789596   1.009830   2.232765   1.618538   0.000000
    11  O    2.798515   3.612718   2.836693   3.978662   4.405515
    12  H    2.073841   3.853974   2.804170   4.175711   4.535761
    13  O    4.073912   2.625170   2.871844   3.087390   3.502663
    14  Cu   5.034896   2.045439   3.231532   2.572049   2.592425
    15  Cl   5.765339   3.416727   3.349299   4.335293   3.381154
    16  C    7.711977   4.695378   5.937933   4.942477   5.118186
    17  C    7.829578   4.495617   5.968776   4.690866   4.656061
    18  C    8.985041   5.615225   7.294513   5.595613   5.745437
    19  H    8.884589   5.626965   7.443818   5.431212   5.881090
    20  H    9.232669   5.806717   7.526544   5.763184   5.761926
    21  H    9.884192   6.545733   8.114062   6.586272   6.696506
    22  N    6.578276   3.162653   4.825496   3.312415   3.265186
    23  H    8.206921   4.905080   6.125454   5.272602   4.911473
    24  H    6.624576   3.276477   5.188602   3.108359   3.447843
    25  H    6.699432   3.282996   4.830639   3.522820   3.067403
    26  O    8.912192   5.981560   7.158503   6.201018   6.415839
    27  H    8.969632   6.292687   7.302634   6.537664   6.828242
    28  O    6.726833   4.007204   5.051902   4.324058   4.594339
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959603   0.000000
    13  O    2.168895   2.993663   0.000000
    14  Cu   4.006074   4.648934   2.018503   0.000000
    15  Cl   4.885103   5.407271   3.412092   2.436788   0.000000
    16  C    6.202528   7.019579   4.037895   2.754851   3.895263
    17  C    6.829932   7.528479   4.702416   2.904975   3.895376
    18  C    8.089159   8.777447   5.981127   4.245643   5.390684
    19  H    7.981459   8.665851   5.937993   4.387837   5.951097
    20  H    8.638509   9.251674   6.592095   4.715827   5.684682
    21  H    8.789485   9.533042   6.637931   4.995942   5.911184
    22  N    5.970963   6.549888   4.000860   2.045035   3.442381
    23  H    7.238770   7.921003   5.145464   3.316298   3.554723
    24  H    6.178873   6.715794   4.311944   2.567089   4.343397
    25  H    6.421826   6.906964   4.586535   2.586520   3.376068
    26  O    7.198810   8.067336   5.076878   4.019533   4.921042
    27  H    7.002938   7.915840   4.978909   4.298277   5.178878
    28  O    5.024627   5.871332   2.877739   2.021583   3.422869
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508655   0.000000
    18  C    2.534801   1.521263   0.000000
    19  H    2.813327   2.164342   1.086273   0.000000
    20  H    3.456515   2.138840   1.084415   1.765200   0.000000
    21  H    2.790357   2.154542   1.083420   1.762318   1.759883
    22  N    2.402141   1.472972   2.507393   2.799580   2.739970
    23  H    2.072782   1.088173   2.144662   3.054711   2.477255
    24  H    2.915109   2.051814   2.534378   2.459553   2.698325
    25  H    3.218341   2.047072   2.936829   3.412863   2.813491
    26  O    1.298560   2.373181   2.830351   3.097750   3.852448
    27  H    1.873054   3.217191   3.760379   3.904334   4.799196
    28  O    1.222236   2.394379   3.590494   3.702420   4.440403
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434896   0.000000
    23  H    2.464108   2.077784   0.000000
    24  H    3.581118   1.011838   2.879383   0.000000
    25  H    3.845284   1.009692   2.216633   1.616775   0.000000
    26  O    2.584266   3.584355   2.725274   4.006089   4.340399
    27  H    3.508231   4.270691   3.550546   4.686444   5.077760
    28  O    3.984154   2.640300   2.916807   3.141887   3.495925
                   26         27         28
    26  O    0.000000
    27  H    0.963907   0.000000
    28  O    2.211222   2.304294   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.26D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.556974    0.823458    0.442437
      2          6           0        2.830553   -0.611076    0.032322
      3          6           0        4.026158   -1.255058    0.720034
      4          1           0        4.111055   -2.283380    0.387063
      5          1           0        3.916576   -1.246947    1.800296
      6          1           0        4.958067   -0.764017    0.455212
      7          7           0        1.576482   -1.356230    0.222575
      8          1           0        3.011452   -0.558797   -1.039996
      9          1           0        1.557394   -1.773949    1.144247
     10          1           0        1.533602   -2.119958   -0.436695
     11          8           0        3.543275    1.640932    0.670320
     12          1           0        4.408037    1.229752    0.607430
     13          8           0        1.415635    1.246813    0.522255
     14         29           0       -0.010166   -0.084200    0.002782
     15         17           0        0.050591    0.183363   -2.418510
     16          6           0       -2.594221    0.795183    0.375004
     17          6           0       -2.859310   -0.650170    0.033358
     18          6           0       -4.005562   -1.261772    0.824742
     19          1           0       -3.796467   -1.247454    1.890604
     20          1           0       -4.147504   -2.289718    0.509883
     21          1           0       -4.924190   -0.716275    0.644871
     22          7           0       -1.585790   -1.376089    0.177709
     23          1           0       -3.113407   -0.642760   -1.024706
     24          1           0       -1.549717   -1.833617    1.079475
     25          1           0       -1.532828   -2.110326   -0.513355
     26          8           0       -3.653287    1.530854    0.528049
     27          1           0       -3.412807    2.449312    0.694547
     28          8           0       -1.461486    1.245851    0.462596
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9314478      0.2937222      0.2886123
 Leave Link  202 at Thu Jul  1 21:36:59 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.4856965563 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.38D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    298.212 Ang**2
 GePol: Cavity volume                                =    306.141 Ang**3
 Leave Link  301 at Thu Jul  1 21:36:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.32D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.32D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 21:37:02 2021, MaxMem=  4294967296 cpu:        29.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 21:37:02 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001995   -0.000327    0.000000 Ang=   0.23 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 21:37:04 2021, MaxMem=  4294967296 cpu:        22.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2195.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.56D-15 for   1843    329.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for    622.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.00D-11 for   1621   1591.
 E= -2747.59012032986    
 DIIS: error= 1.54D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59012032986     IErMin= 1 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.05D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=1.39D-04 MaxDP=1.40D-02              OVMax= 1.03D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.19D-04    CP:  1.00D+00
 E= -2747.59014522820     Delta-E=       -0.000024898333 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59014522820     IErMin= 2 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.05D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-01 0.107D+01
 Coeff:     -0.731D-01 0.107D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=2.44D-03 DE=-2.49D-05 OVMax= 2.29D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  1.00D+00  1.09D+00
 E= -2747.59014612082     Delta-E=       -0.000000892624 Rises=F Damp=F
 DIIS: error= 6.79D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59014612082     IErMin= 3 ErrMin= 6.79D-06
 ErrMax= 6.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 1.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-01 0.215D+00 0.810D+00
 Coeff:     -0.245D-01 0.215D+00 0.810D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.90D-06 MaxDP=7.84D-04 DE=-8.93D-07 OVMax= 6.84D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.15D-06    CP:  1.00D+00  1.09D+00  9.57D-01
 E= -2747.59014617956     Delta-E=       -0.000000058740 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59014617956     IErMin= 4 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 2.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-03-0.717D-01 0.400D+00 0.671D+00
 Coeff:     -0.143D-03-0.717D-01 0.400D+00 0.671D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=2.05D-04 DE=-5.87D-08 OVMax= 4.69D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.00D+00  1.10D+00  1.03D+00  8.98D-01
 E= -2747.59014621322     Delta-E=       -0.000000033659 Rises=F Damp=F
 DIIS: error= 3.42D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59014621322     IErMin= 5 ErrMin= 3.42D-06
 ErrMax= 3.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-09 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-02-0.387D-01 0.113D+00 0.257D+00 0.667D+00
 Coeff:      0.112D-02-0.387D-01 0.113D+00 0.257D+00 0.667D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.32D-04 DE=-3.37D-08 OVMax= 3.46D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.04D-07    CP:  1.00D+00  1.09D+00  1.06D+00  9.18D-01  1.03D+00
 E= -2747.59014622009     Delta-E=       -0.000000006868 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59014622009     IErMin= 6 ErrMin= 3.22D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 9.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.458D-03 0.377D-02-0.617D-01-0.749D-01 0.231D+00 0.902D+00
 Coeff:      0.458D-03 0.377D-02-0.617D-01-0.749D-01 0.231D+00 0.902D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.26D-07 MaxDP=8.30D-05 DE=-6.87D-09 OVMax= 4.91D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.69D-07    CP:  1.00D+00  1.09D+00  1.06D+00  9.43D-01  1.39D+00
                    CP:  1.62D+00
 E= -2747.59014622835     Delta-E=       -0.000000008267 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59014622835     IErMin= 7 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 5.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.802D-03 0.281D-01-0.796D-01-0.175D+00-0.485D+00-0.393D-01
 Coeff-Com:  0.175D+01
 Coeff:     -0.802D-03 0.281D-01-0.796D-01-0.175D+00-0.485D+00-0.393D-01
 Coeff:      0.175D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=1.81D-04 DE=-8.27D-09 OVMax= 1.04D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.52D-07    CP:  1.00D+00  1.09D+00  1.06D+00  1.02D+00  2.09D+00
                    CP:  3.00D+00  2.41D+00
 E= -2747.59014624236     Delta-E=       -0.000000014004 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59014624236     IErMin= 8 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 3.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-03-0.663D-02 0.676D-01 0.986D-01-0.157D+00-0.917D+00
 Coeff-Com: -0.254D+00 0.217D+01
 Coeff:     -0.370D-03-0.663D-02 0.676D-01 0.986D-01-0.157D+00-0.917D+00
 Coeff:     -0.254D+00 0.217D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=3.09D-04 DE=-1.40D-08 OVMax= 1.70D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  1.00D+00  1.09D+00  1.06D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59014625772     Delta-E=       -0.000000015360 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59014625772     IErMin= 9 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-03-0.226D-01 0.954D-01 0.179D+00 0.204D+00-0.605D+00
 Coeff-Com: -0.129D+01 0.148D+01 0.961D+00
 Coeff:      0.261D-03-0.226D-01 0.954D-01 0.179D+00 0.204D+00-0.605D+00
 Coeff:     -0.129D+01 0.148D+01 0.961D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=2.31D-04 DE=-1.54D-08 OVMax= 1.21D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.09D+00  1.06D+00  1.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.81D+00
 E= -2747.59014626271     Delta-E=       -0.000000004989 Rises=F Damp=F
 DIIS: error= 7.10D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59014626271     IErMin=10 ErrMin= 7.10D-07
 ErrMax= 7.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-03-0.100D-01 0.331D-01 0.693D-01 0.139D+00-0.112D+00
 Coeff-Com: -0.608D+00 0.300D+00 0.487D+00 0.702D+00
 Coeff:      0.209D-03-0.100D-01 0.331D-01 0.693D-01 0.139D+00-0.112D+00
 Coeff:     -0.608D+00 0.300D+00 0.487D+00 0.702D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=6.05D-05 DE=-4.99D-09 OVMax= 3.07D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  1.00D+00  1.08D+00  1.05D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00  1.17D+00
 E= -2747.59014626318     Delta-E=       -0.000000000477 Rises=F Damp=F
 DIIS: error= 5.02D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59014626318     IErMin=11 ErrMin= 5.02D-07
 ErrMax= 5.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 2.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.183D-02-0.112D-01-0.180D-01 0.118D-02 0.104D+00
 Coeff-Com:  0.998D-01-0.259D+00-0.556D-01 0.263D+00 0.873D+00
 Coeff:      0.110D-04 0.183D-02-0.112D-01-0.180D-01 0.118D-02 0.104D+00
 Coeff:      0.998D-01-0.259D+00-0.556D-01 0.263D+00 0.873D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.13D-07 MaxDP=2.49D-05 DE=-4.77D-10 OVMax= 1.30D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.00D+00  1.08D+00  1.05D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00  1.25D+00
                    CP:  1.12D+00
 E= -2747.59014626341     Delta-E=       -0.000000000223 Rises=F Damp=F
 DIIS: error= 4.28D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59014626341     IErMin=12 ErrMin= 4.28D-07
 ErrMax= 4.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 8.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.707D-04 0.356D-02-0.121D-01-0.243D-01-0.436D-01 0.465D-01
 Coeff-Com:  0.213D+00-0.133D+00-0.161D+00-0.201D+00 0.830D-01 0.123D+01
 Coeff:     -0.707D-04 0.356D-02-0.121D-01-0.243D-01-0.436D-01 0.465D-01
 Coeff:      0.213D+00-0.133D+00-0.161D+00-0.201D+00 0.830D-01 0.123D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=2.11D-05 DE=-2.23D-10 OVMax= 1.10D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.21D-08    CP:  1.00D+00  1.08D+00  1.05D+00  1.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.11D+00  1.28D+00
                    CP:  1.45D+00  2.21D+00
 E= -2747.59014626353     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 3.65D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59014626353     IErMin=13 ErrMin= 3.65D-07
 ErrMax= 3.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 5.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-04-0.182D-02 0.139D-01 0.217D-01-0.122D-01-0.151D+00
 Coeff-Com: -0.931D-01 0.354D+00 0.487D-01-0.432D+00-0.136D+01 0.301D+00
 Coeff-Com:  0.231D+01
 Coeff:     -0.388D-04-0.182D-02 0.139D-01 0.217D-01-0.122D-01-0.151D+00
 Coeff:     -0.931D-01 0.354D+00 0.487D-01-0.432D+00-0.136D+01 0.301D+00
 Coeff:      0.231D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.75D-07 MaxDP=5.31D-05 DE=-1.27D-10 OVMax= 2.79D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.89D-07    CP:  1.00D+00  1.08D+00  1.05D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  1.36D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00
 E= -2747.59014626385     Delta-E=       -0.000000000317 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59014626385     IErMin=14 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 4.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-04-0.389D-02 0.162D-01 0.298D-01 0.334D-01-0.102D+00
 Coeff-Com: -0.223D+00 0.259D+00 0.164D+00-0.236D-03-0.648D+00-0.940D+00
 Coeff-Com:  0.965D+00 0.145D+01
 Coeff:      0.462D-04-0.389D-02 0.162D-01 0.298D-01 0.334D-01-0.102D+00
 Coeff:     -0.223D+00 0.259D+00 0.164D+00-0.236D-03-0.648D+00-0.940D+00
 Coeff:      0.965D+00 0.145D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.89D-07 MaxDP=5.30D-05 DE=-3.17D-10 OVMax= 2.79D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.00D+00  1.08D+00  1.05D+00  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2747.59014626404     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 4.73D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59014626404     IErMin=15 ErrMin= 4.73D-08
 ErrMax= 4.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-04-0.605D-03 0.137D-02 0.310D-02 0.111D-01 0.462D-02
 Coeff-Com: -0.379D-01-0.663D-02 0.354D-01 0.770D-01 0.111D+00-0.309D+00
 Coeff-Com: -0.188D+00 0.361D+00 0.937D+00
 Coeff:      0.184D-04-0.605D-03 0.137D-02 0.310D-02 0.111D-01 0.462D-02
 Coeff:     -0.379D-01-0.663D-02 0.354D-01 0.770D-01 0.111D+00-0.309D+00
 Coeff:     -0.188D+00 0.361D+00 0.937D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.07D-05 DE=-1.86D-10 OVMax= 5.61D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  1.00D+00  1.08D+00  1.04D+00  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00  1.29D+00
 E= -2747.59014626410     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59014626410     IErMin=16 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-13 BMatP= 2.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-05 0.823D-03-0.401D-02-0.710D-02-0.405D-02 0.322D-01
 Coeff-Com:  0.453D-01-0.789D-01-0.288D-01 0.381D-01 0.247D+00 0.112D+00
 Coeff-Com: -0.374D+00-0.237D+00 0.479D+00 0.781D+00
 Coeff:     -0.397D-05 0.823D-03-0.401D-02-0.710D-02-0.405D-02 0.322D-01
 Coeff:      0.453D-01-0.789D-01-0.288D-01 0.381D-01 0.247D+00 0.112D+00
 Coeff:     -0.374D+00-0.237D+00 0.479D+00 0.781D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.49D-08 MaxDP=3.55D-06 DE=-6.64D-11 OVMax= 1.86D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.79D-09    CP:  1.00D+00  1.08D+00  1.04D+00  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.38D+00
                    CP:  1.34D+00
 E= -2747.59014626401     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 8.19D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.59014626410     IErMin=17 ErrMin= 8.19D-09
 ErrMax= 8.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 9.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-05 0.361D-03-0.148D-02-0.270D-02-0.334D-02 0.900D-02
 Coeff-Com:  0.208D-01-0.231D-01-0.153D-01-0.100D-02 0.568D-01 0.869D-01
 Coeff-Com: -0.832D-01-0.133D+00-0.138D-01 0.231D+00 0.872D+00
 Coeff:     -0.442D-05 0.361D-03-0.148D-02-0.270D-02-0.334D-02 0.900D-02
 Coeff:      0.208D-01-0.231D-01-0.153D-01-0.100D-02 0.568D-01 0.869D-01
 Coeff:     -0.832D-01-0.133D+00-0.138D-01 0.231D+00 0.872D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.07D-09 MaxDP=7.49D-07 DE= 8.91D-11 OVMax= 3.34D-07

 Error on total polarization charges =  0.01477
 SCF Done:  E(UBHandHLYP) =  -2747.59014626     A.U. after   17 cycles
            NFock= 17  Conv=0.81D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739175256974D+03 PE=-9.640268395170D+03 EE= 2.587017295375D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 21:39:45 2021, MaxMem=  4294967296 cpu:      2538.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18313057D+03


 **** Warning!!: The largest beta MO coefficient is  0.17716759D+03

 Leave Link  801 at Thu Jul  1 21:39:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 21:39:48 2021, MaxMem=  4294967296 cpu:        44.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 21:39:48 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     280
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 21:44:06 2021, MaxMem=  4294967296 cpu:      4092.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.98D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 7.10D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-01 6.12D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-03 6.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-05 8.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-07 4.09D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-09 3.95D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-11 3.34D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.85D-13 2.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-15 4.44D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 22:01:08 2021, MaxMem=  4294967296 cpu:     16312.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     280
 Leave Link  701 at Thu Jul  1 22:01:18 2021, MaxMem=  4294967296 cpu:       151.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 22:01:18 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 22:04:46 2021, MaxMem=  4294967296 cpu:      3297.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.00472949D-01-3.54495698D+00 3.96648485D+00
 Polarizability= 1.84489949D+02-4.63366165D-01 1.48652604D+02
                 1.19122111D-01 8.51913408D-01 1.36057694D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003596    0.000012272   -0.000010753
      2        6          -0.000002265    0.000001389   -0.000001498
      3        6           0.000002277   -0.000000864   -0.000000797
      4        1           0.000000772   -0.000011687    0.000002740
      5        1          -0.000002446    0.000007792    0.000009624
      6        1           0.000001497    0.000004519   -0.000008244
      7        7           0.000004139   -0.000006454   -0.000002804
      8        1           0.000004881   -0.000008709   -0.000016806
      9        1          -0.000003739   -0.000001856    0.000006585
     10        1           0.000006422   -0.000015561   -0.000001346
     11        8          -0.000000271    0.000020432   -0.000021816
     12        1          -0.000002843    0.000015472   -0.000015528
     13        8           0.000002882    0.000013051   -0.000009990
     14       29          -0.000002315   -0.000002682    0.000002902
     15       17           0.000006568   -0.000012051   -0.000023783
     16        6          -0.000002039    0.000005371    0.000000573
     17        6           0.000008164   -0.000001991    0.000010786
     18        6          -0.000002737   -0.000005737    0.000018059
     19        1          -0.000013020   -0.000002323    0.000028239
     20        1          -0.000000031   -0.000015669    0.000020802
     21        1          -0.000001982   -0.000002387    0.000014902
     22        7           0.000000237   -0.000008255   -0.000009205
     23        1           0.000009002   -0.000010387    0.000006310
     24        1           0.000002760   -0.000003792    0.000017085
     25        1          -0.000002903   -0.000023208    0.000002546
     26        8          -0.000004363    0.000012581   -0.000000238
     27        1          -0.000002706    0.000022561   -0.000008597
     28        8          -0.000002345    0.000018172   -0.000009749
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000028239 RMS     0.000010257
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 22:04:46 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000012695 RMS     0.000003370
 Search for a local minimum.
 Step number  25 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33701D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.11D-06 DEPred=-1.07D-06 R=-2.92D+00
 Trust test=-2.92D+00 RLast= 2.45D-02 DXMaxT set to 8.92D-02
 ITU= -1  1 -1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU= -1  1  0  0  0
     Eigenvalues ---    0.00091   0.00095   0.00237   0.00298   0.00315
     Eigenvalues ---    0.00332   0.00358   0.00476   0.00954   0.01125
     Eigenvalues ---    0.01366   0.01409   0.01712   0.01875   0.02048
     Eigenvalues ---    0.02609   0.02922   0.03082   0.03443   0.03715
     Eigenvalues ---    0.04013   0.04072   0.04193   0.04732   0.04757
     Eigenvalues ---    0.04774   0.04807   0.04918   0.04942   0.04997
     Eigenvalues ---    0.05197   0.05322   0.05735   0.05860   0.06480
     Eigenvalues ---    0.07812   0.08242   0.09126   0.10154   0.12923
     Eigenvalues ---    0.13015   0.13438   0.13473   0.13550   0.16000
     Eigenvalues ---    0.16192   0.16335   0.17000   0.17696   0.18025
     Eigenvalues ---    0.21132   0.21253   0.23839   0.25279   0.29717
     Eigenvalues ---    0.30450   0.31468   0.31601   0.33583   0.34127
     Eigenvalues ---    0.35888   0.35970   0.36067   0.36110   0.36317
     Eigenvalues ---    0.36664   0.36998   0.37189   0.46930   0.47172
     Eigenvalues ---    0.47997   0.48145   0.51061   0.51587   0.55289
     Eigenvalues ---    0.56091   0.80917   0.82575
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-9.81339706D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.78D-04 SmlDif=  1.00D-05
 RMS Error=  0.3725864260D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.81528    0.03012    0.11966    0.03468    0.00026
 Iteration  1 RMS(Cart)=  0.00162153 RMS(Int)=  0.00000129
 Iteration  2 RMS(Cart)=  0.00000157 RMS(Int)=  0.00000103
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000103
 ITry= 1 IFail=0 DXMaxC= 6.05D-03 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86649   0.00000  -0.00002   0.00001  -0.00001   2.86648
    R2        2.45881   0.00000   0.00000  -0.00002  -0.00002   2.45879
    R3        2.30535   0.00000  -0.00002   0.00003   0.00002   2.30537
    R4        2.87656   0.00000  -0.00003   0.00001  -0.00002   2.87654
    R5        2.77998  -0.00001   0.00000   0.00001   0.00000   2.77998
    R6        2.05739   0.00000   0.00001   0.00000   0.00000   2.05740
    R7        2.04887   0.00000   0.00000   0.00000   0.00000   2.04887
    R8        2.05193   0.00000  -0.00001   0.00001   0.00000   2.05193
    R9        2.05251   0.00000   0.00001   0.00000   0.00000   2.05252
   R10        1.91258   0.00000   0.00003  -0.00001   0.00002   1.91260
   R11        1.90830   0.00000   0.00001   0.00000   0.00001   1.90831
   R12        3.86532   0.00000   0.00000   0.00011   0.00010   3.86542
   R13        1.81339   0.00000   0.00000   0.00000   0.00000   1.81339
   R14        3.81442   0.00000   0.00017  -0.00028  -0.00011   3.81430
   R15        4.60486   0.00000  -0.00008   0.00006  -0.00002   4.60485
   R16        3.86456  -0.00001   0.00005  -0.00035  -0.00030   3.86425
   R17        3.82024   0.00000   0.00017   0.00021   0.00038   3.82061
   R18        2.85095   0.00000   0.00005  -0.00005   0.00001   2.85095
   R19        2.45392   0.00000  -0.00001   0.00001   0.00000   2.45392
   R20        2.30969   0.00000   0.00001  -0.00001   0.00000   2.30969
   R21        2.87477   0.00001  -0.00002  -0.00001  -0.00003   2.87474
   R22        2.78351  -0.00001   0.00001  -0.00005  -0.00004   2.78348
   R23        2.05635   0.00000   0.00001   0.00000   0.00001   2.05636
   R24        2.05276  -0.00001  -0.00002   0.00000  -0.00001   2.05275
   R25        2.04925   0.00000   0.00000   0.00000   0.00000   2.04925
   R26        2.04737   0.00000   0.00000   0.00000   0.00000   2.04737
   R27        1.91210   0.00000   0.00002  -0.00001   0.00002   1.91211
   R28        1.90804   0.00000   0.00000   0.00001   0.00000   1.90804
   R29        1.82152   0.00000  -0.00001   0.00001   0.00000   1.82152
    A1        2.09995   0.00000   0.00004   0.00001   0.00006   2.10001
    A2        2.11136   0.00000  -0.00006   0.00000  -0.00007   2.11129
    A3        2.07110   0.00000   0.00002  -0.00001   0.00001   2.07111
    A4        2.00380   0.00001   0.00002   0.00009   0.00011   2.00391
    A5        1.86535   0.00000  -0.00004  -0.00005  -0.00009   1.86527
    A6        1.82435   0.00000  -0.00003  -0.00002  -0.00005   1.82430
    A7        1.97887   0.00000   0.00006   0.00002   0.00008   1.97895
    A8        1.91217   0.00000   0.00000  -0.00001  -0.00001   1.91217
    A9        1.86852   0.00000  -0.00002  -0.00005  -0.00007   1.86845
   A10        1.90075   0.00000  -0.00001   0.00000  -0.00001   1.90075
   A11        1.94662   0.00000   0.00005  -0.00003   0.00002   1.94664
   A12        1.95249   0.00000  -0.00003   0.00002  -0.00001   1.95247
   A13        1.89707   0.00000  -0.00002   0.00001  -0.00001   1.89706
   A14        1.86160   0.00000   0.00001  -0.00002  -0.00001   1.86159
   A15        1.90263   0.00000  -0.00001   0.00002   0.00002   1.90265
   A16        1.92081   0.00000   0.00001   0.00005   0.00006   1.92087
   A17        1.91224   0.00000  -0.00001   0.00002   0.00002   1.91226
   A18        1.90960   0.00000  -0.00007  -0.00015  -0.00022   1.90938
   A19        1.85624   0.00000   0.00002  -0.00002   0.00000   1.85624
   A20        1.91760   0.00000  -0.00009  -0.00006  -0.00015   1.91745
   A21        1.94683   0.00000   0.00014   0.00016   0.00029   1.94713
   A22        1.98495   0.00000   0.00004  -0.00004   0.00000   1.98495
   A23        1.99894   0.00000  -0.00001  -0.00002  -0.00003   1.99891
   A24        1.40452   0.00000  -0.00005  -0.00001  -0.00006   1.40447
   A25        1.72715   0.00000  -0.00001   0.00044   0.00043   1.72758
   A26        1.76767   0.00000   0.00012  -0.00007   0.00006   1.76772
   A27        2.79814   0.00000   0.00018  -0.00049  -0.00031   2.79783
   A28        1.73727   0.00000   0.00018  -0.00038  -0.00020   1.73707
   A29        2.78985   0.00000  -0.00035   0.00096   0.00061   2.79047
   A30        1.58553   0.00000  -0.00002   0.00021   0.00018   1.58571
   A31        1.74525   0.00000   0.00015  -0.00060  -0.00044   1.74480
   A32        1.74332   0.00000  -0.00019   0.00012  -0.00007   1.74324
   A33        1.41319   0.00000  -0.00008  -0.00001  -0.00009   1.41310
   A34        2.01102   0.00000   0.00005   0.00000   0.00005   2.01107
   A35        2.13214   0.00000  -0.00005  -0.00003  -0.00008   2.13206
   A36        2.13946   0.00000   0.00001   0.00003   0.00003   2.13949
   A37        1.98205   0.00000   0.00011   0.00003   0.00014   1.98219
   A38        1.87343   0.00000  -0.00009  -0.00001  -0.00010   1.87333
   A39        1.82833   0.00000  -0.00007   0.00001  -0.00005   1.82828
   A40        1.98487   0.00001   0.00009   0.00001   0.00010   1.98497
   A41        1.90987   0.00000  -0.00001   0.00007   0.00006   1.90993
   A42        1.87605  -0.00001  -0.00006  -0.00012  -0.00018   1.87587
   A43        1.93918   0.00001   0.00008  -0.00004   0.00004   1.93922
   A44        1.90570   0.00000  -0.00001   0.00002   0.00000   1.90571
   A45        1.92846   0.00000  -0.00002   0.00001  -0.00001   1.92845
   A46        1.89925   0.00000  -0.00001  -0.00001  -0.00002   1.89923
   A47        1.89597   0.00000  -0.00001   0.00001  -0.00001   1.89597
   A48        1.89451   0.00000  -0.00003   0.00002  -0.00001   1.89450
   A49        1.92455   0.00001  -0.00022  -0.00002  -0.00024   1.92432
   A50        1.91178   0.00000   0.00017  -0.00007   0.00010   1.91187
   A51        1.93952   0.00000   0.00001   0.00009   0.00011   1.93962
   A52        1.91878   0.00000   0.00005   0.00004   0.00009   1.91887
   A53        1.91416  -0.00001   0.00000  -0.00009  -0.00009   1.91407
   A54        1.85385   0.00000   0.00001   0.00004   0.00005   1.85390
   A55        1.93553   0.00000   0.00002  -0.00003  -0.00001   1.93552
   A56        1.98936   0.00000  -0.00011  -0.00013  -0.00025   1.98911
    D1        0.65684   0.00000  -0.00063   0.00001  -0.00062   0.65621
    D2        2.86753   0.00000  -0.00056   0.00005  -0.00050   2.86703
    D3       -1.43848   0.00000  -0.00061  -0.00003  -0.00064  -1.43912
    D4       -2.52763   0.00000  -0.00066   0.00003  -0.00063  -2.52826
    D5       -0.31694   0.00000  -0.00059   0.00008  -0.00051  -0.31745
    D6        1.66024   0.00000  -0.00064   0.00000  -0.00065   1.65959
    D7       -0.06427   0.00000   0.00003  -0.00010  -0.00007  -0.06435
    D8        3.11922   0.00000   0.00006  -0.00012  -0.00006   3.11915
    D9       -0.03849   0.00000   0.00036  -0.00046  -0.00011  -0.03859
   D10        3.06092   0.00000   0.00033  -0.00044  -0.00011   3.06081
   D11        3.10479   0.00000   0.00006   0.00013   0.00020   3.10499
   D12        1.01115   0.00000   0.00006   0.00014   0.00020   1.01135
   D13       -1.12504   0.00000   0.00005   0.00012   0.00017  -1.12487
   D14        0.95366   0.00000   0.00004   0.00011   0.00016   0.95382
   D15       -1.13998   0.00000   0.00004   0.00012   0.00016  -1.13982
   D16        3.00701   0.00000   0.00003   0.00010   0.00013   3.00714
   D17       -1.13240   0.00000   0.00003   0.00016   0.00020  -1.13220
   D18        3.05715   0.00000   0.00003   0.00017   0.00020   3.05734
   D19        0.92095   0.00000   0.00002   0.00015   0.00017   0.92112
   D20       -1.61660   0.00000   0.00066   0.00043   0.00108  -1.61551
   D21        2.63144   0.00000   0.00063   0.00041   0.00103   2.63247
   D22        0.49204   0.00000   0.00051   0.00029   0.00080   0.49283
   D23        0.60885   0.00000   0.00070   0.00052   0.00122   0.61006
   D24       -1.42630   0.00000   0.00067   0.00050   0.00117  -1.42514
   D25        2.71748   0.00001   0.00055   0.00038   0.00093   2.71841
   D26        2.71970   0.00000   0.00072   0.00049   0.00121   2.72091
   D27        0.68455   0.00000   0.00069   0.00047   0.00116   0.68571
   D28       -1.45485   0.00000   0.00057   0.00035   0.00092  -1.45393
   D29       -0.42376   0.00000  -0.00028  -0.00042  -0.00070  -0.42447
   D30        1.29117   0.00000  -0.00010  -0.00087  -0.00098   1.29019
   D31        3.07417   0.00000   0.00008  -0.00140  -0.00133   3.07284
   D32       -1.55570   0.00000   0.00028  -0.00184  -0.00157  -1.55727
   D33        1.68682   0.00000  -0.00037  -0.00049  -0.00086   1.68596
   D34       -2.88143   0.00000  -0.00019  -0.00095  -0.00114  -2.88257
   D35       -1.09843   0.00000  -0.00001  -0.00147  -0.00148  -1.09992
   D36        0.55488   0.00000   0.00019  -0.00192  -0.00173   0.55316
   D37       -2.54239   0.00000  -0.00031  -0.00046  -0.00077  -2.54316
   D38       -0.82746   0.00000  -0.00014  -0.00091  -0.00105  -0.82850
   D39        0.95554   0.00000   0.00005  -0.00144  -0.00139   0.95415
   D40        2.60886   0.00000   0.00024  -0.00188  -0.00164   2.60722
   D41        0.26536   0.00000  -0.00003   0.00050   0.00047   0.26583
   D42       -1.43773   0.00000   0.00002  -0.00001   0.00001  -1.43772
   D43        1.95482   0.00000   0.00013   0.00044   0.00057   1.95540
   D44        3.09716   0.00000   0.00021  -0.00015   0.00006   3.09723
   D45       -3.13205   0.00001   0.00119  -0.00008   0.00111  -3.13094
   D46        1.03727   0.00000   0.00117  -0.00008   0.00109   1.03836
   D47       -1.00568   0.00000   0.00105  -0.00014   0.00090  -1.00478
   D48        1.52669   0.00001   0.00113  -0.00022   0.00091   1.52761
   D49       -0.58717   0.00000   0.00111  -0.00021   0.00090  -0.58627
   D50       -2.63013   0.00000   0.00099  -0.00028   0.00071  -2.62942
   D51       -1.36359   0.00001   0.00125   0.00022   0.00147  -1.36212
   D52        2.80573   0.00000   0.00122   0.00023   0.00145   2.80718
   D53        0.76278   0.00000   0.00110   0.00016   0.00126   0.76404
   D54        0.35625   0.00001   0.00101   0.00043   0.00144   0.35769
   D55       -1.75761   0.00000   0.00099   0.00043   0.00142  -1.75619
   D56        2.48261   0.00000   0.00087   0.00037   0.00123   2.48385
   D57       -1.95242   0.00000  -0.00085   0.00000  -0.00085  -1.95327
   D58       -3.05605  -0.00001  -0.00032  -0.00133  -0.00164  -3.05769
   D59        1.48471   0.00000  -0.00048  -0.00099  -0.00147   1.48324
   D60       -0.23736   0.00000  -0.00065  -0.00036  -0.00101  -0.23837
   D61       -0.72909   0.00001   0.00091   0.00009   0.00099  -0.72810
   D62       -2.93841   0.00000   0.00078   0.00006   0.00084  -2.93757
   D63        1.35392   0.00000   0.00091   0.00019   0.00111   1.35503
   D64        2.44759   0.00001   0.00087   0.00015   0.00102   2.44860
   D65        0.23827   0.00000   0.00074   0.00013   0.00086   0.23913
   D66       -1.75259   0.00001   0.00087   0.00026   0.00113  -1.75145
   D67       -3.08549   0.00000  -0.00007   0.00009   0.00002  -3.08547
   D68        0.02086   0.00000  -0.00003   0.00002  -0.00001   0.02085
   D69        0.06050   0.00000   0.00012   0.00021   0.00033   0.06083
   D70       -3.04343   0.00000   0.00007   0.00028   0.00036  -3.04307
   D71       -1.06728   0.00000  -0.00014   0.00027   0.00013  -1.06715
   D72        3.12098   0.00000  -0.00016   0.00029   0.00013   3.12111
   D73        1.03853   0.00000  -0.00011   0.00025   0.00014   1.03867
   D74        1.08209   0.00000  -0.00009   0.00028   0.00019   1.08228
   D75       -1.01283   0.00000  -0.00012   0.00031   0.00019  -1.01264
   D76       -3.09529   0.00000  -0.00007   0.00027   0.00020  -3.09508
   D77       -3.10312   0.00000  -0.00011   0.00018   0.00007  -3.10305
   D78        1.08515   0.00000  -0.00014   0.00021   0.00007   1.08522
   D79       -0.99731   0.00000  -0.00009   0.00017   0.00008  -0.99723
   D80       -0.40083   0.00000  -0.00117  -0.00043  -0.00160  -0.40243
   D81        1.70885   0.00000  -0.00107  -0.00050  -0.00157   1.70727
   D82       -2.54214   0.00000  -0.00104  -0.00048  -0.00151  -2.54365
   D83       -2.60848  -0.00001  -0.00131  -0.00047  -0.00178  -2.61026
   D84       -0.49880   0.00000  -0.00121  -0.00054  -0.00176  -0.50056
   D85        1.53340   0.00000  -0.00118  -0.00052  -0.00170   1.53170
   D86        1.55775   0.00000  -0.00131  -0.00048  -0.00179   1.55596
   D87       -2.61576   0.00000  -0.00122  -0.00055  -0.00177  -2.61752
   D88       -0.58356   0.00000  -0.00118  -0.00052  -0.00171  -0.58527
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.006051     0.001800     NO 
 RMS     Displacement     0.001622     0.001200     NO 
 Predicted change in Energy=-9.564470D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 22:04:49 2021, MaxMem=  4294967296 cpu:        41.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.738326   -0.330258   -0.984447
      2          6           0        2.905160    0.252755    0.405942
      3          6           0        4.118755    1.155178    0.578913
      4          1           0        4.124476    1.546197    1.590148
      5          1           0        4.097859    1.988869   -0.116472
      6          1           0        5.049586    0.610431    0.450397
      7          7           0        1.634715    0.910717    0.748294
      8          1           0        3.000662   -0.615141    1.056297
      9          1           0        1.669068    1.888313    0.488530
     10          1           0        1.500448    0.886916    1.748878
     11          8           0        3.779746   -0.701940   -1.670197
     12          1           0        4.614780   -0.516571   -1.235232
     13          8           0        1.629938   -0.501732   -1.464393
     14         29           0        0.101678   -0.017029   -0.238180
     15         17           0       -0.019195   -2.060993    1.082993
     16          6           0       -2.396780   -0.208656   -1.382774
     17          6           0       -2.760602    0.449087   -0.074700
     18          6           0       -3.870886    1.481328   -0.200940
     19          1           0       -3.578729    2.291092   -0.863437
     20          1           0       -4.088673    1.892167    0.778720
     21          1           0       -4.772069    1.023309   -0.590670
     22          7           0       -1.517982    0.983389    0.508399
     23          1           0       -3.095874   -0.367152    0.562071
     24          1           0       -1.433691    1.969341    0.297144
     25          1           0       -1.557152    0.912935    1.514870
     26          8           0       -3.401932   -0.524355   -2.141891
     27          1           0       -3.102985   -0.983620   -2.934876
     28          8           0       -1.239365   -0.459377   -1.685086
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516878   0.000000
     3  C    2.560507   1.522202   0.000000
     4  H    3.474340   2.135900   1.084217   0.000000
     5  H    2.824901   2.170148   1.085835   1.763298   0.000000
     6  H    2.878471   2.174505   1.086145   1.740838   1.768394
     7  N    2.400076   1.471104   2.501780   2.703972   2.824414
     8  H    2.077165   1.088728   2.147570   2.493860   3.059428
     9  H    2.869674   2.051778   2.558636   2.712865   2.505028
    10  H    3.238043   2.044224   2.880332   2.710234   3.382363
    11  O    1.301136   2.446773   2.936377   3.975275   3.123414
    12  H    1.902284   2.491609   2.516328   3.532447   2.792143
    13  O    1.219949   2.386125   3.621416   4.443754   3.756411
    14  Cu   2.758068   2.889150   4.263639   4.687149   4.473020
    15  Cl   3.856640   3.789944   5.265024   5.517158   5.898325
    16  C    5.151967   5.614532   6.939773   7.378655   6.972300
    17  C    5.627897   5.689501   6.946317   7.167961   7.029307
    18  C    6.897638   6.913211   8.034233   8.193779   7.985338
    19  H    6.840418   6.914257   7.913402   8.118763   7.718763
    20  H    7.392959   7.193075   8.242872   8.260383   8.235899
    21  H    7.641547   7.779899   8.968393   9.174852   8.934920
    22  N    4.697917   4.484251   5.639795   5.772718   5.739262
    23  H    6.035807   6.034987   7.373509   7.539980   7.600069
    24  H    4.933189   4.667347   5.618888   5.722249   5.547027
    25  H    5.122817   4.645190   5.757657   5.717306   5.983149
    26  O    6.251410   6.846515   8.172168   8.652290   8.164894
    27  H    6.192897   6.984804   8.311119   8.894493   8.284398
    28  O    4.040989   4.696447   6.036714   6.596990   6.077863
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440967   0.000000
     8  H    2.463175   2.070971   0.000000
     9  H    3.614185   1.012102   2.891848   0.000000
    10  H    3.789310   1.009834   2.233044   1.618551   0.000000
    11  O    2.798523   3.612605   2.836948   3.977998   4.405648
    12  H    2.073774   3.853870   2.804674   4.175169   4.535830
    13  O    4.073981   2.625074   2.871520   3.086705   3.502888
    14  Cu   5.034842   2.045494   3.230715   2.571992   2.592697
    15  Cl   5.764479   3.417382   3.348243   4.335969   3.382733
    16  C    7.712314   4.695465   5.936892   4.942689   5.118194
    17  C    7.829482   4.495467   5.966901   4.691542   4.655500
    18  C    8.986518   5.615895   7.293422   5.597508   5.745115
    19  H    8.888116   5.628775   7.444459   5.434098   5.881662
    20  H    9.233548   5.807007   7.524780   5.765050   5.761077
    21  H    9.885302   6.546173   8.112483   6.587955   6.696011
    22  N    6.578405   3.162646   4.824276   3.313091   3.264815
    23  H    8.204673   4.903682   6.121561   5.272305   4.909926
    24  H    6.625933   3.277092   5.188386   3.109711   3.447948
    25  H    6.698776   3.282630   4.828973   3.523242   3.066653
    26  O    8.912680   5.981673   7.157504   6.201219   6.415848
    27  H    8.970256   6.292857   7.302038   6.537598   6.828474
    28  O    6.727234   4.007346   5.051463   4.323798   4.594692
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959603   0.000000
    13  O    2.168897   2.993663   0.000000
    14  Cu   4.005991   4.648843   2.018443   0.000000
    15  Cl   4.884570   5.406766   3.411760   2.436780   0.000000
    16  C    6.202855   7.019868   4.038194   2.754834   3.894107
    17  C    6.829833   7.528319   4.702355   2.904589   3.893080
    18  C    8.090583   8.778831   5.982299   4.245907   5.388139
    19  H    7.984752   8.669186   5.940642   4.389051   5.949750
    20  H    8.639363   9.252465   6.592785   4.715735   5.681611
    21  H    8.790643   9.534129   6.638888   4.995995   5.907951
    22  N    5.970975   6.549878   4.000861   2.044875   3.441625
    23  H    7.236660   7.918763   5.143730   3.314713   3.550551
    24  H    6.179490   6.716541   4.312195   2.567020   4.343034
    25  H    6.421445   6.906467   4.586374   2.586452   3.375808
    26  O    7.199343   8.067823   5.077325   4.019550   4.919761
    27  H    7.003624   7.916490   4.979468   4.298410   5.178201
    28  O    5.024990   5.871682   2.878089   2.021782   3.422901
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508658   0.000000
    18  C    2.534909   1.521245   0.000000
    19  H    2.813442   2.164352   1.086267   0.000000
    20  H    3.456590   2.138826   1.084415   1.765181   0.000000
    21  H    2.790549   2.154520   1.083422   1.762310   1.759880
    22  N    2.402039   1.472952   2.507441   2.799768   2.739964
    23  H    2.072746   1.088178   2.144693   3.054748   2.477319
    24  H    2.914332   2.051860   2.534988   2.460012   2.699408
    25  H    3.218583   2.046992   2.936058   3.412101   2.812367
    26  O    1.298559   2.373220   2.830189   3.097168   3.852423
    27  H    1.873050   3.217216   3.760325   3.903964   4.799221
    28  O    1.222237   2.394329   3.590811   3.703082   4.440569
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434913   0.000000
    23  H    2.464107   2.077639   0.000000
    24  H    3.581614   1.011847   2.879624   0.000000
    25  H    3.844629   1.009694   2.216780   1.616816   0.000000
    26  O    2.584342   3.584215   2.725765   4.005170   4.340612
    27  H    3.508405   4.270539   3.550875   4.685346   5.078066
    28  O    3.984483   2.640185   2.916307   3.140966   3.496276
                   26         27         28
    26  O    0.000000
    27  H    0.963908   0.000000
    28  O    2.211242   2.304319   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.53D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.557326    0.823954    0.440664
      2          6           0        2.830497   -0.611185    0.032410
      3          6           0        4.027009   -1.254144    0.719478
      4          1           0        4.111581   -2.282897    0.387756
      5          1           0        3.918794   -1.244629    1.799865
      6          1           0        4.958540   -0.763376    0.452817
      7          7           0        1.576634   -1.356008    0.225319
      8          1           0        3.009978   -0.560492   -1.040225
      9          1           0        1.558137   -1.771482    1.148028
     10          1           0        1.533371   -2.121345   -0.432064
     11          8           0        3.543796    1.641720    0.666695
     12          1           0        4.408500    1.230409    0.603858
     13          8           0        1.416042    1.247452    0.520652
     14         29           0       -0.010044   -0.084214    0.003877
     15         17           0        0.049542    0.180429   -2.417756
     16          6           0       -2.594139    0.795690    0.374461
     17          6           0       -2.858872   -0.649853    0.033331
     18          6           0       -4.006554   -1.260918    0.823022
     19          1           0       -3.799451   -1.245894    1.889258
     20          1           0       -4.147915   -2.289079    0.508605
     21          1           0       -4.924853   -0.715550    0.641082
     22          7           0       -1.585629   -1.375708    0.180212
     23          1           0       -3.111008   -0.643072   -1.025212
     24          1           0       -1.550314   -1.831446    1.082924
     25          1           0       -1.532290   -2.111297   -0.509386
     26          8           0       -3.653333    1.531423    0.526318
     27          1           0       -3.412986    2.449969    0.692525
     28          8           0       -1.461462    1.246387    0.462669
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9319727      0.2937264      0.2885662
 Leave Link  202 at Thu Jul  1 22:04:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.5160831609 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2194
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.61%
 GePol: Cavity surface area                          =    298.182 Ang**2
 GePol: Cavity volume                                =    306.127 Ang**3
 Leave Link  301 at Thu Jul  1 22:04:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.32D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.31D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 22:04:50 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 22:04:50 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-7623.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000546   -0.000048    0.000005 Ang=   0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 22:05:07 2021, MaxMem=  4294967296 cpu:       235.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14440908.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2179.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.57D-15 for   1687    255.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2179.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.95D-10 for   2081   1963.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    140.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.41D-15 for   1254    549.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    223.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.01D-16 for   2181    660.
 E= -2747.59013896303    
 DIIS: error= 5.91D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59013896303     IErMin= 1 ErrMin= 5.91D-05
 ErrMax= 5.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=6.30D-05 MaxDP=6.41D-03              OVMax= 4.29D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.84D-05    CP:  1.00D+00
 E= -2747.59014476541     Delta-E=       -0.000005802377 Rises=F Damp=F
 DIIS: error= 8.36D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59014476541     IErMin= 2 ErrMin= 8.36D-06
 ErrMax= 8.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 1.83D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D+00 0.111D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=1.33D-03 DE=-5.80D-06 OVMax= 9.85D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.71D-06    CP:  1.00D+00  1.13D+00
 E= -2747.59014497970     Delta-E=       -0.000000214290 Rises=F Damp=F
 DIIS: error= 4.07D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59014497970     IErMin= 3 ErrMin= 4.07D-06
 ErrMax= 4.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 4.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-01 0.261D+00 0.776D+00
 Coeff:     -0.367D-01 0.261D+00 0.776D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.50D-06 MaxDP=5.50D-04 DE=-2.14D-07 OVMax= 2.54D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.13D-06    CP:  1.00D+00  1.13D+00  8.95D-01
 E= -2747.59014499238     Delta-E=       -0.000000012678 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59014499238     IErMin= 4 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 5.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.885D-03-0.606D-01 0.355D+00 0.704D+00
 Coeff:      0.885D-03-0.606D-01 0.355D+00 0.704D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.80D-04 DE=-1.27D-08 OVMax= 2.33D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.35D-07    CP:  1.00D+00  1.14D+00  9.79D-01  9.17D-01
 E= -2747.59014499792     Delta-E=       -0.000000005545 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59014499792     IErMin= 5 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-02-0.332D-01 0.904D-01 0.244D+00 0.697D+00
 Coeff:      0.186D-02-0.332D-01 0.904D-01 0.244D+00 0.697D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=2.97D-05 DE=-5.55D-09 OVMax= 1.75D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.26D-07    CP:  1.00D+00  1.14D+00  1.01D+00  9.20D-01  1.10D+00
 E= -2747.59014499889     Delta-E=       -0.000000000966 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59014499889     IErMin= 6 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-03-0.373D-03-0.475D-01-0.629D-01 0.305D+00 0.805D+00
 Coeff:      0.641D-03-0.373D-03-0.475D-01-0.629D-01 0.305D+00 0.805D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=3.78D-05 DE=-9.66D-10 OVMax= 2.24D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00  1.14D+00  1.01D+00  9.68D-01  1.51D+00
                    CP:  1.35D+00
 E= -2747.59014499992     Delta-E=       -0.000000001028 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59014499992     IErMin= 7 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 7.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.976D-03 0.173D-01-0.430D-01-0.118D+00-0.370D+00-0.370D-01
 Coeff-Com:  0.155D+01
 Coeff:     -0.976D-03 0.173D-01-0.430D-01-0.118D+00-0.370D+00-0.370D-01
 Coeff:      0.155D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.12D-07 MaxDP=7.31D-05 DE=-1.03D-09 OVMax= 4.32D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.00D+00  1.14D+00  1.01D+00  1.03D+00  2.18D+00
                    CP:  2.45D+00  2.27D+00
 E= -2747.59014500167     Delta-E=       -0.000000001755 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59014500167     IErMin= 8 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 5.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-03-0.636D-04 0.486D-01 0.697D-01-0.281D+00-0.793D+00
 Coeff-Com: -0.106D+00 0.206D+01
 Coeff:     -0.631D-03-0.636D-04 0.486D-01 0.697D-01-0.281D+00-0.793D+00
 Coeff:     -0.106D+00 0.206D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.34D-04 DE=-1.76D-09 OVMax= 7.89D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.30D-07    CP:  1.00D+00  1.14D+00  1.02D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.67D+00
 E= -2747.59014500409     Delta-E=       -0.000000002422 Rises=F Damp=F
 DIIS: error= 8.37D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59014500409     IErMin= 9 ErrMin= 8.37D-07
 ErrMax= 8.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 3.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.527D-03-0.185D-01 0.823D-01 0.178D+00 0.176D+00-0.614D+00
 Coeff-Com: -0.182D+01 0.174D+01 0.127D+01
 Coeff:      0.527D-03-0.185D-01 0.823D-01 0.178D+00 0.176D+00-0.614D+00
 Coeff:     -0.182D+01 0.174D+01 0.127D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.76D-04 DE=-2.42D-09 OVMax= 1.03D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.77D-07    CP:  1.00D+00  1.14D+00  1.04D+00  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.86D+00
 E= -2747.59014500558     Delta-E=       -0.000000001492 Rises=F Damp=F
 DIIS: error= 2.82D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59014500558     IErMin=10 ErrMin= 2.82D-07
 ErrMax= 2.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-11 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-03-0.102D-01 0.303D-01 0.764D-01 0.173D+00-0.998D-01
 Coeff-Com: -0.912D+00 0.291D+00 0.719D+00 0.732D+00
 Coeff:      0.475D-03-0.102D-01 0.303D-01 0.764D-01 0.173D+00-0.998D-01
 Coeff:     -0.912D+00 0.291D+00 0.719D+00 0.732D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.45D-07 MaxDP=5.24D-05 DE=-1.49D-09 OVMax= 3.03D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.00D+00  1.14D+00  1.04D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.23D+00
 E= -2747.59014500569     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59014500569     IErMin=11 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 5.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-04 0.345D-03-0.661D-02-0.111D-01 0.237D-01 0.925D-01
 Coeff-Com:  0.571D-01-0.261D+00-0.285D-02 0.229D+00 0.879D+00
 Coeff:      0.511D-04 0.345D-03-0.661D-02-0.111D-01 0.237D-01 0.925D-01
 Coeff:      0.571D-01-0.261D+00-0.285D-02 0.229D+00 0.879D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.41D-05 DE=-1.10D-10 OVMax= 7.53D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.33D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.25D+00
 E= -2747.59014500576     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59014500576     IErMin=11 ErrMin= 1.29D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.820D-04 0.218D-02-0.803D-02-0.187D-01-0.277D-01 0.502D-01
 Coeff-Com:  0.202D+00-0.142D+00-0.142D+00-0.832D-01 0.269D+00 0.899D+00
 Coeff:     -0.820D-04 0.218D-02-0.803D-02-0.187D-01-0.277D-01 0.502D-01
 Coeff:      0.202D+00-0.142D+00-0.142D+00-0.832D-01 0.269D+00 0.899D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.81D-08 MaxDP=6.19D-06 DE=-6.09D-11 OVMax= 2.18D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.32D+00  1.55D+00
 E= -2747.59014500568     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.59014500576     IErMin=13 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 5.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-04-0.627D-03 0.676D-02 0.121D-01-0.149D-01-0.832D-01
 Coeff-Com: -0.830D-01 0.234D+00 0.391D-01-0.194D+00-0.749D+00-0.156D+00
 Coeff-Com:  0.199D+01
 Coeff:     -0.282D-04-0.627D-03 0.676D-02 0.121D-01-0.149D-01-0.832D-01
 Coeff:     -0.830D-01 0.234D+00 0.391D-01-0.194D+00-0.749D+00-0.156D+00
 Coeff:      0.199D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.92D-08 MaxDP=7.11D-06 DE= 7.19D-11 OVMax= 4.74D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.42D+00  2.71D+00  2.68D+00
 E= -2747.59014500580     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 8.77D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59014500580     IErMin=14 ErrMin= 8.77D-08
 ErrMax= 8.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 4.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.774D-04-0.252D-02 0.105D-01 0.234D-01 0.252D-01-0.762D-01
 Coeff-Com: -0.244D+00 0.223D+00 0.165D+00 0.308D-01-0.531D+00-0.101D+01
 Coeff-Com:  0.668D+00 0.172D+01
 Coeff:      0.774D-04-0.252D-02 0.105D-01 0.234D-01 0.252D-01-0.762D-01
 Coeff:     -0.244D+00 0.223D+00 0.165D+00 0.308D-01-0.531D+00-0.101D+01
 Coeff:      0.668D+00 0.172D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=9.48D-06 DE=-1.16D-10 OVMax= 6.75D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2747.59014500585     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59014500585     IErMin=15 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-13 BMatP= 2.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-04-0.766D-03 0.151D-02 0.458D-02 0.168D-01 0.504D-02
 Coeff-Com: -0.709D-01 0.145D-02 0.451D-01 0.103D+00 0.633D-01-0.346D+00
 Coeff-Com: -0.521D+00 0.717D+00 0.980D+00
 Coeff:      0.424D-04-0.766D-03 0.151D-02 0.458D-02 0.168D-01 0.504D-02
 Coeff:     -0.709D-01 0.145D-02 0.451D-01 0.103D+00 0.633D-01-0.346D+00
 Coeff:     -0.521D+00 0.717D+00 0.980D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.68D-08 MaxDP=4.93D-06 DE=-4.91D-11 OVMax= 3.08D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
 E= -2747.59014500586     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59014500586     IErMin=16 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 7.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.665D-03-0.369D-02-0.742D-02-0.166D-02 0.362D-01
 Coeff-Com:  0.634D-01-0.918D-01-0.487D-01 0.488D-01 0.252D+00 0.248D+00
 Coeff-Com: -0.561D+00-0.342D+00 0.510D+00 0.897D+00
 Coeff:     -0.103D-04 0.665D-03-0.369D-02-0.742D-02-0.166D-02 0.362D-01
 Coeff:      0.634D-01-0.918D-01-0.487D-01 0.488D-01 0.252D+00 0.248D+00
 Coeff:     -0.561D+00-0.342D+00 0.510D+00 0.897D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.79D-08 MaxDP=2.52D-06 DE=-1.18D-11 OVMax= 1.40D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.53D-09    CP:  1.00D+00  1.14D+00  1.04D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.65D+00
 E= -2747.59014500565     Delta-E=        0.000000000209 Rises=F Damp=F
 DIIS: error= 2.31D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.59014500586     IErMin=17 ErrMin= 2.31D-09
 ErrMax= 2.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-14 BMatP= 2.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.779D-05 0.230D-03-0.909D-03-0.193D-02-0.287D-02 0.592D-02
 Coeff-Com:  0.216D-01-0.166D-01-0.158D-01-0.485D-02 0.370D-01 0.915D-01
 Coeff-Com: -0.307D-01-0.156D+00-0.475D-01 0.159D+00 0.962D+00
 Coeff:     -0.779D-05 0.230D-03-0.909D-03-0.193D-02-0.287D-02 0.592D-02
 Coeff:      0.216D-01-0.166D-01-0.158D-01-0.485D-02 0.370D-01 0.915D-01
 Coeff:     -0.307D-01-0.156D+00-0.475D-01 0.159D+00 0.962D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.85D-09 MaxDP=5.17D-07 DE= 2.09D-10 OVMax= 2.18D-07

 Error on total polarization charges =  0.01477
 SCF Done:  E(UBHandHLYP) =  -2747.59014501     A.U. after   17 cycles
            NFock= 17  Conv=0.49D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739175294808D+03 PE=-9.640329833491D+03 EE= 2.587048310517D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 22:07:36 2021, MaxMem=  4294967296 cpu:      2350.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18485925D+03


 **** Warning!!: The largest beta MO coefficient is  0.17921410D+03

 Leave Link  801 at Thu Jul  1 22:07:36 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 22:07:38 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 22:07:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     279
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 22:11:57 2021, MaxMem=  4294967296 cpu:      4088.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.98D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 7.10D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-01 6.12D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-03 6.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-05 8.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-07 4.10D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-09 3.95D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-11 3.34D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.58D-15 3.00D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D-16 1.90D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 22:29:33 2021, MaxMem=  4294967296 cpu:     16872.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     279
 Leave Link  701 at Thu Jul  1 22:29:42 2021, MaxMem=  4294967296 cpu:       136.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 22:29:42 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 22:33:08 2021, MaxMem=  4294967296 cpu:      3296.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.02601225D-01-3.53984757D+00 3.96939634D+00
 Polarizability= 1.84503022D+02-4.62689183D-01 1.48654799D+02
                 1.21830143D-01 8.41986912D-01 1.36046731D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000712    0.000012550   -0.000012751
      2        6           0.000001077   -0.000000464   -0.000006335
      3        6           0.000000812   -0.000000591   -0.000000500
      4        1           0.000001390   -0.000010899    0.000003088
      5        1          -0.000002563    0.000006617    0.000008146
      6        1           0.000000909    0.000002451   -0.000008422
      7        7           0.000000874   -0.000005806    0.000000093
      8        1           0.000004196   -0.000007454   -0.000016611
      9        1          -0.000001695   -0.000003213    0.000009605
     10        1           0.000004180   -0.000015437    0.000000594
     11        8          -0.000000861    0.000021230   -0.000019546
     12        1          -0.000001192    0.000018370   -0.000017728
     13        8          -0.000000691    0.000015362   -0.000012585
     14       29          -0.000000470    0.000000262   -0.000002429
     15       17           0.000006597   -0.000012484   -0.000025361
     16        6          -0.000001961    0.000008650   -0.000000999
     17        6           0.000002941   -0.000005327    0.000006589
     18        6          -0.000002010   -0.000006024    0.000018523
     19        1          -0.000006230   -0.000000097    0.000026305
     20        1          -0.000000237   -0.000015950    0.000022304
     21        1          -0.000001981   -0.000003625    0.000015234
     22        7          -0.000000396   -0.000009441    0.000004084
     23        1           0.000004674   -0.000011331   -0.000000081
     24        1           0.000000235   -0.000006564    0.000018001
     25        1           0.000000447   -0.000021611    0.000007805
     26        8          -0.000003479    0.000013815   -0.000001951
     27        1          -0.000002703    0.000022305   -0.000008634
     28        8          -0.000001152    0.000014707   -0.000006441
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026305 RMS     0.000010139
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 22:33:10 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004103 RMS     0.000000867
 Search for a local minimum.
 Step number  26 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .86686D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.26D-06 DEPred=-9.56D-08 R=-1.32D+01
 Trust test=-1.32D+01 RLast= 9.47D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1  1 -1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0 -1  1  0  0  0
     Eigenvalues ---    0.00096   0.00097   0.00237   0.00299   0.00316
     Eigenvalues ---    0.00332   0.00359   0.00475   0.00957   0.01125
     Eigenvalues ---    0.01364   0.01409   0.01713   0.01877   0.02048
     Eigenvalues ---    0.02610   0.02926   0.03078   0.03442   0.03716
     Eigenvalues ---    0.04016   0.04077   0.04194   0.04732   0.04757
     Eigenvalues ---    0.04774   0.04807   0.04917   0.04943   0.04998
     Eigenvalues ---    0.05199   0.05323   0.05739   0.05861   0.06479
     Eigenvalues ---    0.07814   0.08243   0.09128   0.10154   0.12924
     Eigenvalues ---    0.13020   0.13434   0.13475   0.13550   0.16001
     Eigenvalues ---    0.16197   0.16341   0.16988   0.17698   0.18026
     Eigenvalues ---    0.21132   0.21252   0.23839   0.25280   0.29710
     Eigenvalues ---    0.30454   0.31465   0.31601   0.33591   0.34131
     Eigenvalues ---    0.35887   0.35969   0.36070   0.36110   0.36320
     Eigenvalues ---    0.36663   0.36999   0.37189   0.46926   0.47174
     Eigenvalues ---    0.47990   0.48142   0.51058   0.51585   0.55287
     Eigenvalues ---    0.56088   0.80914   0.82568
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-6.76606801D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -8.03D-06 SmlDif=  1.00D-05
 RMS Error=  0.1014378999D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.56211   -0.60934    0.05733   -0.01416    0.00407
 Iteration  1 RMS(Cart)=  0.00070357 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 3.50D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86648   0.00000  -0.00001   0.00000   0.00000   2.86648
    R2        2.45879   0.00000  -0.00001   0.00000  -0.00001   2.45878
    R3        2.30537   0.00000   0.00001   0.00000   0.00001   2.30538
    R4        2.87654   0.00000  -0.00001   0.00000  -0.00001   2.87653
    R5        2.77998   0.00000   0.00001  -0.00001   0.00000   2.77998
    R6        2.05740   0.00000   0.00000   0.00000   0.00000   2.05740
    R7        2.04887   0.00000   0.00000   0.00000   0.00000   2.04887
    R8        2.05193   0.00000   0.00000   0.00000   0.00000   2.05193
    R9        2.05252   0.00000   0.00000   0.00000   0.00000   2.05252
   R10        1.91260   0.00000   0.00001   0.00000   0.00001   1.91261
   R11        1.90831   0.00000   0.00001   0.00000   0.00000   1.90831
   R12        3.86542   0.00000   0.00007   0.00005   0.00011   3.86554
   R13        1.81339   0.00000   0.00000   0.00000   0.00000   1.81339
   R14        3.81430   0.00000  -0.00004  -0.00005  -0.00009   3.81422
   R15        4.60485   0.00000  -0.00003   0.00000  -0.00003   4.60482
   R16        3.86425   0.00000  -0.00017  -0.00003  -0.00020   3.86406
   R17        3.82061   0.00000   0.00016   0.00004   0.00020   3.82081
   R18        2.85095   0.00000   0.00000   0.00000   0.00000   2.85095
   R19        2.45392   0.00000   0.00000   0.00000   0.00000   2.45393
   R20        2.30969   0.00000   0.00000   0.00000   0.00000   2.30969
   R21        2.87474   0.00000  -0.00001   0.00000  -0.00001   2.87473
   R22        2.78348   0.00000  -0.00002   0.00000  -0.00001   2.78346
   R23        2.05636   0.00000   0.00000   0.00000   0.00000   2.05636
   R24        2.05275   0.00000  -0.00001   0.00000   0.00000   2.05274
   R25        2.04925   0.00000   0.00000   0.00000   0.00000   2.04925
   R26        2.04737   0.00000   0.00000   0.00000   0.00000   2.04737
   R27        1.91211   0.00000   0.00001   0.00000   0.00000   1.91212
   R28        1.90804   0.00000   0.00000   0.00000   0.00000   1.90805
   R29        1.82152   0.00000   0.00000   0.00000   0.00000   1.82152
    A1        2.10001   0.00000   0.00003   0.00000   0.00003   2.10004
    A2        2.11129   0.00000  -0.00004   0.00000  -0.00004   2.11125
    A3        2.07111   0.00000   0.00001   0.00000   0.00001   2.07112
    A4        2.00391   0.00000   0.00005   0.00001   0.00005   2.00397
    A5        1.86527   0.00000  -0.00005  -0.00001  -0.00005   1.86521
    A6        1.82430   0.00000  -0.00002  -0.00001  -0.00003   1.82427
    A7        1.97895   0.00000   0.00004   0.00002   0.00005   1.97901
    A8        1.91217   0.00000   0.00000   0.00000   0.00000   1.91217
    A9        1.86845   0.00000  -0.00004   0.00000  -0.00004   1.86841
   A10        1.90075   0.00000   0.00000   0.00000   0.00000   1.90075
   A11        1.94664   0.00000   0.00001   0.00000   0.00001   1.94666
   A12        1.95247   0.00000  -0.00001  -0.00001  -0.00001   1.95246
   A13        1.89706   0.00000   0.00000   0.00000   0.00000   1.89706
   A14        1.86159   0.00000  -0.00001   0.00000  -0.00001   1.86159
   A15        1.90265   0.00000   0.00001   0.00000   0.00001   1.90266
   A16        1.92087   0.00000   0.00002   0.00001   0.00003   1.92090
   A17        1.91226   0.00000   0.00001   0.00000   0.00002   1.91228
   A18        1.90938   0.00000  -0.00013  -0.00002  -0.00015   1.90923
   A19        1.85624   0.00000   0.00000  -0.00001  -0.00001   1.85623
   A20        1.91745   0.00000  -0.00010   0.00001  -0.00009   1.91736
   A21        1.94713   0.00000   0.00021   0.00001   0.00021   1.94734
   A22        1.98495   0.00000   0.00000  -0.00001  -0.00001   1.98494
   A23        1.99891   0.00000  -0.00002   0.00001  -0.00002   1.99889
   A24        1.40447   0.00000  -0.00004   0.00000  -0.00004   1.40442
   A25        1.72758   0.00000   0.00031   0.00002   0.00032   1.72790
   A26        1.76772   0.00000   0.00002   0.00000   0.00002   1.76775
   A27        2.79783   0.00000  -0.00034  -0.00003  -0.00037   2.79747
   A28        1.73707   0.00000  -0.00020   0.00001  -0.00019   1.73688
   A29        2.79047   0.00000   0.00040   0.00005   0.00045   2.79092
   A30        1.58571   0.00000   0.00005   0.00001   0.00006   1.58576
   A31        1.74480   0.00000  -0.00022  -0.00006  -0.00028   1.74452
   A32        1.74324   0.00000   0.00004   0.00002   0.00006   1.74331
   A33        1.41310   0.00000  -0.00002   0.00000  -0.00002   1.41308
   A34        2.01107   0.00000   0.00001  -0.00001   0.00001   2.01108
   A35        2.13206   0.00000  -0.00003   0.00000  -0.00002   2.13204
   A36        2.13949   0.00000   0.00001   0.00000   0.00002   2.13951
   A37        1.98219   0.00000   0.00004   0.00000   0.00004   1.98223
   A38        1.87333   0.00000  -0.00002   0.00000  -0.00002   1.87331
   A39        1.82828   0.00000  -0.00002   0.00001  -0.00001   1.82827
   A40        1.98497   0.00000   0.00003  -0.00001   0.00002   1.98499
   A41        1.90993   0.00000   0.00002   0.00001   0.00002   1.90995
   A42        1.87587   0.00000  -0.00006   0.00000  -0.00006   1.87581
   A43        1.93922   0.00000   0.00001   0.00000   0.00001   1.93923
   A44        1.90571   0.00000   0.00001  -0.00001   0.00000   1.90571
   A45        1.92845   0.00000  -0.00001   0.00000   0.00000   1.92845
   A46        1.89923   0.00000  -0.00001   0.00000  -0.00001   1.89922
   A47        1.89597   0.00000   0.00000   0.00000   0.00000   1.89597
   A48        1.89450   0.00000   0.00000   0.00000   0.00000   1.89451
   A49        1.92432   0.00000  -0.00005   0.00001  -0.00004   1.92428
   A50        1.91187   0.00000   0.00002   0.00003   0.00005   1.91192
   A51        1.93962   0.00000  -0.00001  -0.00001  -0.00002   1.93960
   A52        1.91887   0.00000   0.00004  -0.00001   0.00003   1.91890
   A53        1.91407   0.00000  -0.00003  -0.00001  -0.00004   1.91402
   A54        1.85390   0.00000   0.00003   0.00000   0.00003   1.85393
   A55        1.93552   0.00000   0.00000   0.00000  -0.00001   1.93552
   A56        1.98911   0.00000  -0.00009  -0.00001  -0.00010   1.98901
    D1        0.65621   0.00000  -0.00030  -0.00007  -0.00037   0.65585
    D2        2.86703   0.00000  -0.00025  -0.00005  -0.00030   2.86673
    D3       -1.43912   0.00000  -0.00032  -0.00006  -0.00038  -1.43950
    D4       -2.52826   0.00000  -0.00029  -0.00008  -0.00036  -2.52863
    D5       -0.31745   0.00000  -0.00024  -0.00006  -0.00030  -0.31775
    D6        1.65959   0.00000  -0.00031  -0.00007  -0.00038   1.65922
    D7       -0.06435   0.00000  -0.00004  -0.00001  -0.00004  -0.06439
    D8        3.11915   0.00000  -0.00005   0.00000  -0.00005   3.11911
    D9       -0.03859   0.00000  -0.00014   0.00003  -0.00011  -0.03871
   D10        3.06081   0.00000  -0.00013   0.00002  -0.00011   3.06070
   D11        3.10499   0.00000   0.00009   0.00001   0.00010   3.10509
   D12        1.01135   0.00000   0.00009   0.00001   0.00009   1.01145
   D13       -1.12487   0.00000   0.00008   0.00001   0.00008  -1.12479
   D14        0.95382   0.00000   0.00008   0.00000   0.00008   0.95390
   D15       -1.13982   0.00000   0.00008   0.00000   0.00008  -1.13974
   D16        3.00714   0.00000   0.00007   0.00000   0.00007   3.00721
   D17       -1.13220   0.00000   0.00010   0.00000   0.00010  -1.13210
   D18        3.05734   0.00000   0.00010  -0.00001   0.00009   3.05744
   D19        0.92112   0.00000   0.00009  -0.00001   0.00008   0.92120
   D20       -1.61551   0.00000   0.00066   0.00004   0.00070  -1.61482
   D21        2.63247   0.00000   0.00064   0.00004   0.00068   2.63315
   D22        0.49283   0.00000   0.00046   0.00004   0.00050   0.49334
   D23        0.61006   0.00000   0.00071   0.00005   0.00076   0.61083
   D24       -1.42514   0.00000   0.00070   0.00005   0.00075  -1.42439
   D25        2.71841   0.00000   0.00052   0.00005   0.00057   2.71898
   D26        2.72091   0.00000   0.00071   0.00006   0.00077   2.72168
   D27        0.68571   0.00000   0.00070   0.00005   0.00075   0.68646
   D28       -1.45393   0.00000   0.00052   0.00006   0.00058  -1.45335
   D29       -0.42447   0.00000  -0.00044  -0.00003  -0.00046  -0.42493
   D30        1.29019   0.00000  -0.00069  -0.00002  -0.00071   1.28948
   D31        3.07284   0.00000  -0.00084  -0.00008  -0.00092   3.07192
   D32       -1.55727   0.00000  -0.00098  -0.00009  -0.00107  -1.55834
   D33        1.68596   0.00000  -0.00056  -0.00002  -0.00058   1.68538
   D34       -2.88257   0.00000  -0.00081  -0.00002  -0.00083  -2.88340
   D35       -1.09992   0.00000  -0.00097  -0.00007  -0.00104  -1.10095
   D36        0.55316   0.00000  -0.00110  -0.00009  -0.00119   0.55197
   D37       -2.54316   0.00000  -0.00050  -0.00002  -0.00052  -2.54368
   D38       -0.82850   0.00000  -0.00075  -0.00001  -0.00077  -0.82927
   D39        0.95415   0.00000  -0.00091  -0.00007  -0.00098   0.95317
   D40        2.60722   0.00000  -0.00104  -0.00009  -0.00113   2.60609
   D41        0.26583   0.00000   0.00034   0.00000   0.00034   0.26617
   D42       -1.43772   0.00000   0.00000  -0.00002  -0.00002  -1.43774
   D43        1.95540   0.00000   0.00036   0.00000   0.00036   1.95575
   D44        3.09723   0.00000  -0.00004  -0.00004  -0.00008   3.09714
   D45       -3.13094   0.00000   0.00005  -0.00003   0.00002  -3.13092
   D46        1.03836   0.00000   0.00001  -0.00004  -0.00003   1.03833
   D47       -1.00478   0.00000  -0.00003  -0.00005  -0.00008  -1.00486
   D48        1.52761   0.00000  -0.00004  -0.00004  -0.00008   1.52753
   D49       -0.58627   0.00000  -0.00007  -0.00005  -0.00012  -0.58640
   D50       -2.62942   0.00000  -0.00012  -0.00006  -0.00017  -2.62959
   D51       -1.36212   0.00000   0.00032  -0.00003   0.00029  -1.36183
   D52        2.80718   0.00000   0.00028  -0.00004   0.00025   2.80743
   D53        0.76404   0.00000   0.00024  -0.00004   0.00020   0.76424
   D54        0.35769   0.00000   0.00039   0.00000   0.00039   0.35808
   D55       -1.75619   0.00000   0.00036  -0.00001   0.00035  -1.75585
   D56        2.48385   0.00000   0.00031  -0.00002   0.00030   2.48414
   D57       -1.95327   0.00000  -0.00020   0.00000  -0.00020  -1.95348
   D58       -3.05769   0.00000  -0.00069  -0.00007  -0.00076  -3.05845
   D59        1.48324   0.00000  -0.00050  -0.00008  -0.00058   1.48267
   D60       -0.23837   0.00000  -0.00026  -0.00002  -0.00028  -0.23865
   D61       -0.72810   0.00000   0.00030  -0.00005   0.00025  -0.72785
   D62       -2.93757   0.00000   0.00024  -0.00003   0.00021  -2.93736
   D63        1.35503   0.00000   0.00033  -0.00003   0.00029   1.35532
   D64        2.44860   0.00000   0.00031  -0.00005   0.00026   2.44886
   D65        0.23913   0.00000   0.00026  -0.00003   0.00022   0.23935
   D66       -1.75145   0.00000   0.00034  -0.00004   0.00030  -1.75115
   D67       -3.08547   0.00000   0.00001   0.00000   0.00000  -3.08546
   D68        0.02085   0.00000  -0.00001   0.00000  -0.00001   0.02085
   D69        0.06083   0.00000   0.00006   0.00003   0.00009   0.06092
   D70       -3.04307   0.00000   0.00008   0.00003   0.00011  -3.04297
   D71       -1.06715   0.00000   0.00012  -0.00005   0.00007  -1.06708
   D72        3.12111   0.00000   0.00013  -0.00005   0.00008   3.12119
   D73        1.03867   0.00000   0.00012  -0.00005   0.00008   1.03875
   D74        1.08228   0.00000   0.00015  -0.00006   0.00009   1.08238
   D75       -1.01264   0.00000   0.00015  -0.00005   0.00010  -1.01254
   D76       -3.09508   0.00000   0.00015  -0.00005   0.00010  -3.09499
   D77       -3.10305   0.00000   0.00011  -0.00006   0.00005  -3.10300
   D78        1.08522   0.00000   0.00011  -0.00006   0.00005   1.08527
   D79       -0.99723   0.00000   0.00011  -0.00006   0.00005  -0.99718
   D80       -0.40243   0.00000  -0.00045   0.00001  -0.00044  -0.40287
   D81        1.70727   0.00000  -0.00043   0.00004  -0.00038   1.70689
   D82       -2.54365   0.00000  -0.00038   0.00003  -0.00035  -2.54401
   D83       -2.61026   0.00000  -0.00051   0.00002  -0.00049  -2.61075
   D84       -0.50056   0.00000  -0.00049   0.00005  -0.00044  -0.50099
   D85        1.53170   0.00000  -0.00044   0.00003  -0.00041   1.53129
   D86        1.55596   0.00000  -0.00051   0.00002  -0.00049   1.55547
   D87       -2.61752   0.00000  -0.00049   0.00005  -0.00043  -2.61796
   D88       -0.58527   0.00000  -0.00044   0.00003  -0.00040  -0.58567
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.003498     0.001800     NO 
 RMS     Displacement     0.000704     0.001200     YES
 Predicted change in Energy=-8.396045D-09
 Optimization completed on the basis of negligible forces.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5169         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3011         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2199         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5222         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4711         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0887         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0842         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0858         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0861         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0121         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0098         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0455         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9596         -DE/DX =    0.0                 !
 ! R14   R(13,14)                2.0184         -DE/DX =    0.0                 !
 ! R15   R(14,15)                2.4368         -DE/DX =    0.0                 !
 ! R16   R(14,22)                2.0449         -DE/DX =    0.0                 !
 ! R17   R(14,28)                2.0218         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.5087         -DE/DX =    0.0                 !
 ! R19   R(16,26)                1.2986         -DE/DX =    0.0                 !
 ! R20   R(16,28)                1.2222         -DE/DX =    0.0                 !
 ! R21   R(17,18)                1.5212         -DE/DX =    0.0                 !
 ! R22   R(17,22)                1.473          -DE/DX =    0.0                 !
 ! R23   R(17,23)                1.0882         -DE/DX =    0.0                 !
 ! R24   R(18,19)                1.0863         -DE/DX =    0.0                 !
 ! R25   R(18,20)                1.0844         -DE/DX =    0.0                 !
 ! R26   R(18,21)                1.0834         -DE/DX =    0.0                 !
 ! R27   R(22,24)                1.0118         -DE/DX =    0.0                 !
 ! R28   R(22,25)                1.0097         -DE/DX =    0.0                 !
 ! R29   R(26,27)                0.9639         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             120.3216         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             120.968          -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.666          -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              114.8158         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              106.8719         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.5247         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.3858         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.5591         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.0543         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.9048         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              111.5345         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.8686         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.6937         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              106.6614         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              109.0137         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.0577         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.5645         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             109.3996         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.3549         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             109.8619         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            111.5622         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.7293         -DE/DX =    0.0                 !
 ! A23   A(1,13,14)            114.5291         -DE/DX =    0.0                 !
 ! A24   A(7,14,13)             80.4699         -DE/DX =    0.0                 !
 ! A25   A(7,14,15)             98.9831         -DE/DX =    0.0                 !
 ! A26   A(7,14,22)            101.283          -DE/DX =    0.0                 !
 ! A27   A(7,14,28)            160.304          -DE/DX =    0.0                 !
 ! A28   A(13,14,15)            99.5267         -DE/DX =    0.0                 !
 ! A29   A(13,14,22)           159.882          -DE/DX =    0.0                 !
 ! A30   A(13,14,28)            90.8542         -DE/DX =    0.0                 !
 ! A31   A(15,14,22)            99.9698         -DE/DX =    0.0                 !
 ! A32   A(15,14,28)            99.8804         -DE/DX =    0.0                 !
 ! A33   A(22,14,28)            80.9646         -DE/DX =    0.0                 !
 ! A34   A(17,16,26)           115.2258         -DE/DX =    0.0                 !
 ! A35   A(17,16,28)           122.1581         -DE/DX =    0.0                 !
 ! A36   A(26,16,28)           122.584          -DE/DX =    0.0                 !
 ! A37   A(16,17,18)           113.5713         -DE/DX =    0.0                 !
 ! A38   A(16,17,22)           107.334          -DE/DX =    0.0                 !
 ! A39   A(16,17,23)           104.7525         -DE/DX =    0.0                 !
 ! A40   A(18,17,22)           113.7305         -DE/DX =    0.0                 !
 ! A41   A(18,17,23)           109.4308         -DE/DX =    0.0                 !
 ! A42   A(22,17,23)           107.4794         -DE/DX =    0.0                 !
 ! A43   A(17,18,19)           111.109          -DE/DX =    0.0                 !
 ! A44   A(17,18,20)           109.1889         -DE/DX =    0.0                 !
 ! A45   A(17,18,21)           110.4922         -DE/DX =    0.0                 !
 ! A46   A(19,18,20)           108.818          -DE/DX =    0.0                 !
 ! A47   A(19,18,21)           108.6309         -DE/DX =    0.0                 !
 ! A48   A(20,18,21)           108.547          -DE/DX =    0.0                 !
 ! A49   A(14,22,17)           110.2553         -DE/DX =    0.0                 !
 ! A50   A(14,22,24)           109.5424         -DE/DX =    0.0                 !
 ! A51   A(14,22,25)           111.1322         -DE/DX =    0.0                 !
 ! A52   A(17,22,24)           109.943          -DE/DX =    0.0                 !
 ! A53   A(17,22,25)           109.668          -DE/DX =    0.0                 !
 ! A54   A(24,22,25)           106.2208         -DE/DX =    0.0                 !
 ! A55   A(16,26,27)           110.8973         -DE/DX =    0.0                 !
 ! A56   A(14,28,16)           113.9679         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            37.5983         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           164.2685         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -82.4554         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -144.8588         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -18.1886         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)            95.0875         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -3.6867         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         178.7144         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)           -2.2111         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)         175.3716         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            177.903          -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             57.9462         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -64.4505         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             54.6499         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -65.3068         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)            172.2964         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)            -64.8703         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)            175.173          -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)             52.7762         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)            -92.5622         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)           150.8294         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)            28.2373         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)             34.9541         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)           -81.6543         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)           155.7536         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)            155.8966         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)            39.2881         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)           -83.304          -DE/DX =    0.0                 !
 ! D29   D(2,7,14,13)          -24.3202         -DE/DX =    0.0                 !
 ! D30   D(2,7,14,15)           73.9226         -DE/DX =    0.0                 !
 ! D31   D(2,7,14,22)          176.0609         -DE/DX =    0.0                 !
 ! D32   D(2,7,14,28)          -89.2249         -DE/DX =    0.0                 !
 ! D33   D(9,7,14,13)           96.5983         -DE/DX =    0.0                 !
 ! D34   D(9,7,14,15)         -165.1589         -DE/DX =    0.0                 !
 ! D35   D(9,7,14,22)          -63.0205         -DE/DX =    0.0                 !
 ! D36   D(9,7,14,28)           31.6936         -DE/DX =    0.0                 !
 ! D37   D(10,7,14,13)        -145.7126         -DE/DX =    0.0                 !
 ! D38   D(10,7,14,15)         -47.4697         -DE/DX =    0.0                 !
 ! D39   D(10,7,14,22)          54.6686         -DE/DX =    0.0                 !
 ! D40   D(10,7,14,28)         149.3827         -DE/DX =    0.0                 !
 ! D41   D(1,13,14,7)           15.2312         -DE/DX =    0.0                 !
 ! D42   D(1,13,14,15)         -82.3752         -DE/DX =    0.0                 !
 ! D43   D(1,13,14,22)         112.0361         -DE/DX =    0.0                 !
 ! D44   D(1,13,14,28)         177.458          -DE/DX =    0.0                 !
 ! D45   D(7,14,22,17)        -179.3897         -DE/DX =    0.0                 !
 ! D46   D(7,14,22,24)          59.4939         -DE/DX =    0.0                 !
 ! D47   D(7,14,22,25)         -57.5697         -DE/DX =    0.0                 !
 ! D48   D(13,14,22,17)         87.5254         -DE/DX =    0.0                 !
 ! D49   D(13,14,22,24)        -33.591          -DE/DX =    0.0                 !
 ! D50   D(13,14,22,25)       -150.6546         -DE/DX =    0.0                 !
 ! D51   D(15,14,22,17)        -78.0438         -DE/DX =    0.0                 !
 ! D52   D(15,14,22,24)        160.8398         -DE/DX =    0.0                 !
 ! D53   D(15,14,22,25)         43.7762         -DE/DX =    0.0                 !
 ! D54   D(28,14,22,17)         20.4939         -DE/DX =    0.0                 !
 ! D55   D(28,14,22,24)       -100.6225         -DE/DX =    0.0                 !
 ! D56   D(28,14,22,25)        142.3139         -DE/DX =    0.0                 !
 ! D57   D(7,14,28,16)        -111.9142         -DE/DX =    0.0                 !
 ! D58   D(13,14,28,16)       -175.1929         -DE/DX =    0.0                 !
 ! D59   D(15,14,28,16)         84.9835         -DE/DX =    0.0                 !
 ! D60   D(22,14,28,16)        -13.6577         -DE/DX =    0.0                 !
 ! D61   D(26,16,17,18)        -41.7169         -DE/DX =    0.0                 !
 ! D62   D(26,16,17,22)       -168.3103         -DE/DX =    0.0                 !
 ! D63   D(26,16,17,23)         77.6376         -DE/DX =    0.0                 !
 ! D64   D(28,16,17,18)        140.2947         -DE/DX =    0.0                 !
 ! D65   D(28,16,17,22)         13.7013         -DE/DX =    0.0                 !
 ! D66   D(28,16,17,23)       -100.3509         -DE/DX =    0.0                 !
 ! D67   D(17,16,26,27)       -176.7841         -DE/DX =    0.0                 !
 ! D68   D(28,16,26,27)          1.1948         -DE/DX =    0.0                 !
 ! D69   D(17,16,28,14)          3.4851         -DE/DX =    0.0                 !
 ! D70   D(26,16,28,14)       -174.3552         -DE/DX =    0.0                 !
 ! D71   D(16,17,18,19)        -61.1432         -DE/DX =    0.0                 !
 ! D72   D(16,17,18,20)        178.8265         -DE/DX =    0.0                 !
 ! D73   D(16,17,18,21)         59.5114         -DE/DX =    0.0                 !
 ! D74   D(22,17,18,19)         62.0102         -DE/DX =    0.0                 !
 ! D75   D(22,17,18,20)        -58.0201         -DE/DX =    0.0                 !
 ! D76   D(22,17,18,21)       -177.3353         -DE/DX =    0.0                 !
 ! D77   D(23,17,18,19)       -177.7914         -DE/DX =    0.0                 !
 ! D78   D(23,17,18,20)         62.1783         -DE/DX =    0.0                 !
 ! D79   D(23,17,18,21)        -57.1368         -DE/DX =    0.0                 !
 ! D80   D(16,17,22,14)        -23.0576         -DE/DX =    0.0                 !
 ! D81   D(16,17,22,24)         97.8195         -DE/DX =    0.0                 !
 ! D82   D(16,17,22,25)       -145.7406         -DE/DX =    0.0                 !
 ! D83   D(18,17,22,14)       -149.5569         -DE/DX =    0.0                 !
 ! D84   D(18,17,22,24)        -28.6799         -DE/DX =    0.0                 !
 ! D85   D(18,17,22,25)         87.76           -DE/DX =    0.0                 !
 ! D86   D(23,17,22,14)         89.1498         -DE/DX =    0.0                 !
 ! D87   D(23,17,22,24)       -149.9731         -DE/DX =    0.0                 !
 ! D88   D(23,17,22,25)        -33.5333         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   15       0.892 Angstoms.
 Leave Link  103 at Thu Jul  1 22:33:12 2021, MaxMem=  4294967296 cpu:        31.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.738326   -0.330258   -0.984447
      2          6           0        2.905160    0.252755    0.405942
      3          6           0        4.118755    1.155178    0.578913
      4          1           0        4.124476    1.546197    1.590148
      5          1           0        4.097859    1.988869   -0.116472
      6          1           0        5.049586    0.610431    0.450397
      7          7           0        1.634715    0.910717    0.748294
      8          1           0        3.000662   -0.615141    1.056297
      9          1           0        1.669068    1.888313    0.488530
     10          1           0        1.500448    0.886916    1.748878
     11          8           0        3.779746   -0.701940   -1.670197
     12          1           0        4.614780   -0.516571   -1.235232
     13          8           0        1.629938   -0.501732   -1.464393
     14         29           0        0.101678   -0.017029   -0.238180
     15         17           0       -0.019195   -2.060993    1.082993
     16          6           0       -2.396780   -0.208656   -1.382774
     17          6           0       -2.760602    0.449087   -0.074700
     18          6           0       -3.870886    1.481328   -0.200940
     19          1           0       -3.578729    2.291092   -0.863437
     20          1           0       -4.088673    1.892167    0.778720
     21          1           0       -4.772069    1.023309   -0.590670
     22          7           0       -1.517982    0.983389    0.508399
     23          1           0       -3.095874   -0.367152    0.562071
     24          1           0       -1.433691    1.969341    0.297144
     25          1           0       -1.557152    0.912935    1.514870
     26          8           0       -3.401932   -0.524355   -2.141891
     27          1           0       -3.102985   -0.983620   -2.934876
     28          8           0       -1.239365   -0.459377   -1.685086
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516878   0.000000
     3  C    2.560507   1.522202   0.000000
     4  H    3.474340   2.135900   1.084217   0.000000
     5  H    2.824901   2.170148   1.085835   1.763298   0.000000
     6  H    2.878471   2.174505   1.086145   1.740838   1.768394
     7  N    2.400076   1.471104   2.501780   2.703972   2.824414
     8  H    2.077165   1.088728   2.147570   2.493860   3.059428
     9  H    2.869674   2.051778   2.558636   2.712865   2.505028
    10  H    3.238043   2.044224   2.880332   2.710234   3.382363
    11  O    1.301136   2.446773   2.936377   3.975275   3.123414
    12  H    1.902284   2.491609   2.516328   3.532447   2.792143
    13  O    1.219949   2.386125   3.621416   4.443754   3.756411
    14  Cu   2.758068   2.889150   4.263639   4.687149   4.473020
    15  Cl   3.856640   3.789944   5.265024   5.517158   5.898325
    16  C    5.151967   5.614532   6.939773   7.378655   6.972300
    17  C    5.627897   5.689501   6.946317   7.167961   7.029307
    18  C    6.897638   6.913211   8.034233   8.193779   7.985338
    19  H    6.840418   6.914257   7.913402   8.118763   7.718763
    20  H    7.392959   7.193075   8.242872   8.260383   8.235899
    21  H    7.641547   7.779899   8.968393   9.174852   8.934920
    22  N    4.697917   4.484251   5.639795   5.772718   5.739262
    23  H    6.035807   6.034987   7.373509   7.539980   7.600069
    24  H    4.933189   4.667347   5.618888   5.722249   5.547027
    25  H    5.122817   4.645190   5.757657   5.717306   5.983149
    26  O    6.251410   6.846515   8.172168   8.652290   8.164894
    27  H    6.192897   6.984804   8.311119   8.894493   8.284398
    28  O    4.040989   4.696447   6.036714   6.596990   6.077863
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440967   0.000000
     8  H    2.463175   2.070971   0.000000
     9  H    3.614185   1.012102   2.891848   0.000000
    10  H    3.789310   1.009834   2.233044   1.618551   0.000000
    11  O    2.798523   3.612605   2.836948   3.977998   4.405648
    12  H    2.073774   3.853870   2.804674   4.175169   4.535830
    13  O    4.073981   2.625074   2.871520   3.086705   3.502888
    14  Cu   5.034842   2.045494   3.230715   2.571992   2.592697
    15  Cl   5.764479   3.417382   3.348243   4.335969   3.382733
    16  C    7.712314   4.695465   5.936892   4.942689   5.118194
    17  C    7.829482   4.495467   5.966901   4.691542   4.655500
    18  C    8.986518   5.615895   7.293422   5.597508   5.745115
    19  H    8.888116   5.628775   7.444459   5.434098   5.881662
    20  H    9.233548   5.807007   7.524780   5.765050   5.761077
    21  H    9.885302   6.546173   8.112483   6.587955   6.696011
    22  N    6.578405   3.162646   4.824276   3.313091   3.264815
    23  H    8.204673   4.903682   6.121561   5.272305   4.909926
    24  H    6.625933   3.277092   5.188386   3.109711   3.447948
    25  H    6.698776   3.282630   4.828973   3.523242   3.066653
    26  O    8.912680   5.981673   7.157504   6.201219   6.415848
    27  H    8.970256   6.292857   7.302038   6.537598   6.828474
    28  O    6.727234   4.007346   5.051463   4.323798   4.594692
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959603   0.000000
    13  O    2.168897   2.993663   0.000000
    14  Cu   4.005991   4.648843   2.018443   0.000000
    15  Cl   4.884570   5.406766   3.411760   2.436780   0.000000
    16  C    6.202855   7.019868   4.038194   2.754834   3.894107
    17  C    6.829833   7.528319   4.702355   2.904589   3.893080
    18  C    8.090583   8.778831   5.982299   4.245907   5.388139
    19  H    7.984752   8.669186   5.940642   4.389051   5.949750
    20  H    8.639363   9.252465   6.592785   4.715735   5.681611
    21  H    8.790643   9.534129   6.638888   4.995995   5.907951
    22  N    5.970975   6.549878   4.000861   2.044875   3.441625
    23  H    7.236660   7.918763   5.143730   3.314713   3.550551
    24  H    6.179490   6.716541   4.312195   2.567020   4.343034
    25  H    6.421445   6.906467   4.586374   2.586452   3.375808
    26  O    7.199343   8.067823   5.077325   4.019550   4.919761
    27  H    7.003624   7.916490   4.979468   4.298410   5.178201
    28  O    5.024990   5.871682   2.878089   2.021782   3.422901
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508658   0.000000
    18  C    2.534909   1.521245   0.000000
    19  H    2.813442   2.164352   1.086267   0.000000
    20  H    3.456590   2.138826   1.084415   1.765181   0.000000
    21  H    2.790549   2.154520   1.083422   1.762310   1.759880
    22  N    2.402039   1.472952   2.507441   2.799768   2.739964
    23  H    2.072746   1.088178   2.144693   3.054748   2.477319
    24  H    2.914332   2.051860   2.534988   2.460012   2.699408
    25  H    3.218583   2.046992   2.936058   3.412101   2.812367
    26  O    1.298559   2.373220   2.830189   3.097168   3.852423
    27  H    1.873050   3.217216   3.760325   3.903964   4.799221
    28  O    1.222237   2.394329   3.590811   3.703082   4.440569
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434913   0.000000
    23  H    2.464107   2.077639   0.000000
    24  H    3.581614   1.011847   2.879624   0.000000
    25  H    3.844629   1.009694   2.216780   1.616816   0.000000
    26  O    2.584342   3.584215   2.725765   4.005170   4.340612
    27  H    3.508405   4.270539   3.550875   4.685346   5.078066
    28  O    3.984483   2.640185   2.916307   3.140966   3.496276
                   26         27         28
    26  O    0.000000
    27  H    0.963908   0.000000
    28  O    2.211242   2.304319   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.57D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.557326    0.823954    0.440664
      2          6           0        2.830497   -0.611185    0.032410
      3          6           0        4.027009   -1.254144    0.719478
      4          1           0        4.111581   -2.282897    0.387756
      5          1           0        3.918794   -1.244629    1.799865
      6          1           0        4.958540   -0.763376    0.452817
      7          7           0        1.576634   -1.356008    0.225319
      8          1           0        3.009978   -0.560492   -1.040225
      9          1           0        1.558137   -1.771482    1.148028
     10          1           0        1.533371   -2.121345   -0.432064
     11          8           0        3.543796    1.641720    0.666695
     12          1           0        4.408500    1.230409    0.603858
     13          8           0        1.416042    1.247452    0.520652
     14         29           0       -0.010044   -0.084214    0.003877
     15         17           0        0.049542    0.180429   -2.417756
     16          6           0       -2.594139    0.795690    0.374461
     17          6           0       -2.858872   -0.649853    0.033331
     18          6           0       -4.006554   -1.260918    0.823022
     19          1           0       -3.799451   -1.245894    1.889258
     20          1           0       -4.147915   -2.289079    0.508605
     21          1           0       -4.924853   -0.715550    0.641082
     22          7           0       -1.585629   -1.375708    0.180212
     23          1           0       -3.111008   -0.643072   -1.025212
     24          1           0       -1.550314   -1.831446    1.082924
     25          1           0       -1.532290   -2.111297   -0.509386
     26          8           0       -3.653333    1.531423    0.526318
     27          1           0       -3.412986    2.449969    0.692525
     28          8           0       -1.461462    1.246387    0.462669
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9319727      0.2937264      0.2885662
 Leave Link  202 at Thu Jul  1 22:33:12 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42558-102.73158 -39.82832 -34.89094 -34.89034
 Alpha  occ. eigenvalues --  -34.85431 -19.80348 -19.80160 -19.76274 -19.76030
 Alpha  occ. eigenvalues --  -14.88230 -14.88015 -10.79802 -10.79609 -10.68833
 Alpha  occ. eigenvalues --  -10.68299 -10.61631 -10.60765  -9.80863  -7.45795
 Alpha  occ. eigenvalues --   -7.45666  -7.45663  -4.81120  -3.25792  -3.25761
 Alpha  occ. eigenvalues --   -3.18518  -1.32325  -1.32133  -1.22988  -1.22602
 Alpha  occ. eigenvalues --   -1.09171  -1.08798  -0.91226  -0.90884  -0.84387
 Alpha  occ. eigenvalues --   -0.81103  -0.80816  -0.77149  -0.74397  -0.67709
 Alpha  occ. eigenvalues --   -0.67341  -0.66131  -0.65295  -0.62818  -0.61460
 Alpha  occ. eigenvalues --   -0.59929  -0.59318  -0.58853  -0.58380  -0.56620
 Alpha  occ. eigenvalues --   -0.55645  -0.55145  -0.54729  -0.53918  -0.52605
 Alpha  occ. eigenvalues --   -0.52348  -0.51038  -0.50680  -0.49298  -0.48235
 Alpha  occ. eigenvalues --   -0.46440  -0.45813  -0.45296  -0.44432  -0.44063
 Alpha  occ. eigenvalues --   -0.42564  -0.41745  -0.38248  -0.33845  -0.32916
 Alpha  occ. eigenvalues --   -0.32889
 Alpha virt. eigenvalues --   -0.01073   0.00092   0.00602   0.01805   0.01957
 Alpha virt. eigenvalues --    0.02721   0.03367   0.03653   0.04300   0.04606
 Alpha virt. eigenvalues --    0.05384   0.05719   0.06436   0.06656   0.07012
 Alpha virt. eigenvalues --    0.07673   0.07905   0.08237   0.08991   0.09564
 Alpha virt. eigenvalues --    0.10406   0.11050   0.11294   0.11631   0.12030
 Alpha virt. eigenvalues --    0.12555   0.13505   0.13764   0.14029   0.14229
 Alpha virt. eigenvalues --    0.14474   0.14880   0.15181   0.15863   0.15984
 Alpha virt. eigenvalues --    0.16298   0.16642   0.17070   0.17492   0.17762
 Alpha virt. eigenvalues --    0.18246   0.18311   0.18724   0.18922   0.19135
 Alpha virt. eigenvalues --    0.19580   0.19825   0.20652   0.21105   0.21567
 Alpha virt. eigenvalues --    0.21977   0.22288   0.22855   0.23674   0.24006
 Alpha virt. eigenvalues --    0.24407   0.25096   0.25381   0.26671   0.26880
 Alpha virt. eigenvalues --    0.27442   0.27819   0.28062   0.28492   0.28918
 Alpha virt. eigenvalues --    0.29731   0.30268   0.31139   0.31216   0.31816
 Alpha virt. eigenvalues --    0.32633   0.33119   0.33388   0.34018   0.34401
 Alpha virt. eigenvalues --    0.35397   0.35603   0.36390   0.36971   0.37608
 Alpha virt. eigenvalues --    0.38153   0.38681   0.39230   0.39909   0.40298
 Alpha virt. eigenvalues --    0.40972   0.42236   0.43020   0.43432   0.44116
 Alpha virt. eigenvalues --    0.44814   0.45364   0.46536   0.47182   0.48313
 Alpha virt. eigenvalues --    0.49054   0.50198   0.52071   0.52952   0.54626
 Alpha virt. eigenvalues --    0.56272   0.56532   0.57352   0.59276   0.60253
 Alpha virt. eigenvalues --    0.61617   0.63307   0.72576   0.74147   0.75599
 Alpha virt. eigenvalues --    0.76599   0.78009   0.78247   0.79431   0.79985
 Alpha virt. eigenvalues --    0.80637   0.81292   0.83468   0.84451   0.84709
 Alpha virt. eigenvalues --    0.85663   0.85947   0.87006   0.88253   0.89216
 Alpha virt. eigenvalues --    0.90920   0.93305   0.94029   0.97258   0.98859
 Alpha virt. eigenvalues --    1.00561   1.01728   1.02664   1.04551   1.05511
 Alpha virt. eigenvalues --    1.06232   1.06619   1.07525   1.07938   1.09585
 Alpha virt. eigenvalues --    1.11469   1.12576   1.12816   1.13291   1.14204
 Alpha virt. eigenvalues --    1.16420   1.16803   1.17484   1.20228   1.21091
 Alpha virt. eigenvalues --    1.21629   1.22616   1.24049   1.24862   1.25328
 Alpha virt. eigenvalues --    1.26944   1.28360   1.29015   1.31792   1.33344
 Alpha virt. eigenvalues --    1.34681   1.36173   1.36862   1.37838   1.38937
 Alpha virt. eigenvalues --    1.40728   1.41956   1.43021   1.44811   1.45814
 Alpha virt. eigenvalues --    1.47217   1.47691   1.49272   1.50170   1.50918
 Alpha virt. eigenvalues --    1.55926   1.57074   1.58276   1.62157   1.64272
 Alpha virt. eigenvalues --    1.64669   1.66983   1.69382   1.70916   1.71416
 Alpha virt. eigenvalues --    1.74376   1.78903   1.79430   1.80639   1.81588
 Alpha virt. eigenvalues --    1.83324   1.88530   1.89032   1.91262   1.92965
 Alpha virt. eigenvalues --    1.93335   1.94158   1.95852   1.98320   1.99507
 Alpha virt. eigenvalues --    1.99960   2.01445   2.05492   2.06578   2.08488
 Alpha virt. eigenvalues --    2.10406   2.11652   2.12461   2.14165   2.14832
 Alpha virt. eigenvalues --    2.15129   2.15552   2.16398   2.18386   2.21372
 Alpha virt. eigenvalues --    2.22029   2.25090   2.25961   2.26939   2.27567
 Alpha virt. eigenvalues --    2.28724   2.32682   2.36774   2.37194   2.38219
 Alpha virt. eigenvalues --    2.39278   2.40347   2.41524   2.43740   2.44808
 Alpha virt. eigenvalues --    2.46441   2.46701   2.47357   2.48581   2.50156
 Alpha virt. eigenvalues --    2.50592   2.52767   2.54682   2.55068   2.56571
 Alpha virt. eigenvalues --    2.59623   2.60676   2.61296   2.62683   2.64894
 Alpha virt. eigenvalues --    2.65500   2.68151   2.68651   2.70637   2.72520
 Alpha virt. eigenvalues --    2.74093   2.76357   2.76596   2.77806   2.79674
 Alpha virt. eigenvalues --    2.80638   2.82152   2.85031   2.85740   2.87913
 Alpha virt. eigenvalues --    2.90608   2.91513   2.93204   2.94634   2.97300
 Alpha virt. eigenvalues --    2.99770   3.00988   3.01623   3.02749   3.03217
 Alpha virt. eigenvalues --    3.04387   3.07204   3.07686   3.11498   3.14046
 Alpha virt. eigenvalues --    3.17798   3.19495   3.21885   3.22767   3.36739
 Alpha virt. eigenvalues --    3.39125   3.40257   3.41201   3.48658   3.50824
 Alpha virt. eigenvalues --    3.53156   3.53903   3.59905   3.61260   3.62547
 Alpha virt. eigenvalues --    3.64255   3.66812   3.67397   3.68885   3.69816
 Alpha virt. eigenvalues --    3.96057   4.12502   4.25326   4.46232   4.50304
 Alpha virt. eigenvalues --    4.55174   4.61268   4.64752   4.65190   4.68286
 Alpha virt. eigenvalues --    4.71660   4.73518   4.90716   4.92352   4.93715
 Alpha virt. eigenvalues --    4.97932  40.64860
  Beta  occ. eigenvalues -- -325.42517-102.73160 -39.79882 -34.85534 -34.85469
  Beta  occ. eigenvalues --  -34.84656 -19.80344 -19.80154 -19.76111 -19.75863
  Beta  occ. eigenvalues --  -14.88022 -14.87808 -10.79807 -10.79614 -10.68837
  Beta  occ. eigenvalues --  -10.68304 -10.61628 -10.60762  -9.80865  -7.45800
  Beta  occ. eigenvalues --   -7.45669  -7.45666  -4.74417  -3.16470  -3.15473
  Beta  occ. eigenvalues --   -3.15447  -1.32218  -1.32031  -1.22746  -1.22352
  Beta  occ. eigenvalues --   -1.08830  -1.08437  -0.91126  -0.90766  -0.84391
  Beta  occ. eigenvalues --   -0.81063  -0.80738  -0.76950  -0.74264  -0.67225
  Beta  occ. eigenvalues --   -0.66393  -0.65929  -0.62701  -0.62269  -0.60800
  Beta  occ. eigenvalues --   -0.58945  -0.58425  -0.58101  -0.56204  -0.54522
  Beta  occ. eigenvalues --   -0.53915  -0.53128  -0.52046  -0.51625  -0.50843
  Beta  occ. eigenvalues --   -0.50494  -0.50055  -0.49153  -0.48486  -0.46424
  Beta  occ. eigenvalues --   -0.45761  -0.44991  -0.44636  -0.43421  -0.43020
  Beta  occ. eigenvalues --   -0.42019  -0.41091  -0.33462  -0.32888  -0.32840
  Beta virt. eigenvalues --   -0.03582  -0.01050   0.00149   0.00624   0.01818
  Beta virt. eigenvalues --    0.01976   0.02731   0.03393   0.03698   0.04309
  Beta virt. eigenvalues --    0.04625   0.05404   0.05730   0.06445   0.06663
  Beta virt. eigenvalues --    0.07016   0.07687   0.07936   0.08268   0.09004
  Beta virt. eigenvalues --    0.09607   0.10430   0.11070   0.11316   0.11640
  Beta virt. eigenvalues --    0.12041   0.12577   0.13521   0.13772   0.14036
  Beta virt. eigenvalues --    0.14245   0.14489   0.14900   0.15195   0.15914
  Beta virt. eigenvalues --    0.16023   0.16317   0.16713   0.17117   0.17520
  Beta virt. eigenvalues --    0.17772   0.18286   0.18344   0.18734   0.18987
  Beta virt. eigenvalues --    0.19234   0.19619   0.19847   0.20681   0.21152
  Beta virt. eigenvalues --    0.21590   0.22035   0.22312   0.22916   0.23728
  Beta virt. eigenvalues --    0.24057   0.24450   0.25130   0.25469   0.26743
  Beta virt. eigenvalues --    0.26933   0.27554   0.27879   0.28104   0.28577
  Beta virt. eigenvalues --    0.28982   0.29781   0.30296   0.31170   0.31255
  Beta virt. eigenvalues --    0.31837   0.32672   0.33144   0.33429   0.34062
  Beta virt. eigenvalues --    0.34455   0.35434   0.35633   0.36438   0.37035
  Beta virt. eigenvalues --    0.37638   0.38198   0.38757   0.39270   0.39976
  Beta virt. eigenvalues --    0.40324   0.41069   0.42300   0.43062   0.43476
  Beta virt. eigenvalues --    0.44384   0.44850   0.45408   0.46649   0.47234
  Beta virt. eigenvalues --    0.48395   0.49189   0.50328   0.52156   0.53031
  Beta virt. eigenvalues --    0.54694   0.56341   0.56615   0.57560   0.59392
  Beta virt. eigenvalues --    0.60487   0.61869   0.63405   0.72706   0.74224
  Beta virt. eigenvalues --    0.75897   0.76674   0.78025   0.78295   0.79460
  Beta virt. eigenvalues --    0.80020   0.80838   0.81353   0.83532   0.84504
  Beta virt. eigenvalues --    0.84751   0.85685   0.86039   0.87228   0.88273
  Beta virt. eigenvalues --    0.89240   0.91157   0.93387   0.94118   0.97344
  Beta virt. eigenvalues --    0.99072   1.00660   1.01800   1.02701   1.04580
  Beta virt. eigenvalues --    1.05622   1.06309   1.06709   1.07596   1.08046
  Beta virt. eigenvalues --    1.09695   1.11674   1.12674   1.12900   1.13325
  Beta virt. eigenvalues --    1.14282   1.16468   1.17001   1.17507   1.20439
  Beta virt. eigenvalues --    1.21199   1.21753   1.22640   1.24065   1.24948
  Beta virt. eigenvalues --    1.25407   1.26976   1.28464   1.29117   1.31866
  Beta virt. eigenvalues --    1.33381   1.35173   1.36290   1.36948   1.37920
  Beta virt. eigenvalues --    1.38989   1.40818   1.42117   1.43165   1.45000
  Beta virt. eigenvalues --    1.45956   1.47252   1.47755   1.49382   1.50260
  Beta virt. eigenvalues --    1.50975   1.56082   1.57211   1.58426   1.62238
  Beta virt. eigenvalues --    1.64364   1.64746   1.67099   1.69522   1.71001
  Beta virt. eigenvalues --    1.71573   1.74565   1.79085   1.79580   1.81365
  Beta virt. eigenvalues --    1.81837   1.83799   1.88639   1.89096   1.91386
  Beta virt. eigenvalues --    1.93126   1.93421   1.94266   1.96173   1.98408
  Beta virt. eigenvalues --    1.99602   2.00047   2.01533   2.05720   2.06754
  Beta virt. eigenvalues --    2.08659   2.10468   2.11866   2.12609   2.14249
  Beta virt. eigenvalues --    2.14907   2.15201   2.15627   2.16538   2.18551
  Beta virt. eigenvalues --    2.21453   2.22114   2.25152   2.26043   2.27009
  Beta virt. eigenvalues --    2.27629   2.29416   2.32961   2.37003   2.37434
  Beta virt. eigenvalues --    2.38376   2.39374   2.41270   2.41860   2.44202
  Beta virt. eigenvalues --    2.45040   2.46644   2.46990   2.47516   2.48657
  Beta virt. eigenvalues --    2.50469   2.50779   2.52866   2.54799   2.55317
  Beta virt. eigenvalues --    2.56707   2.59857   2.61289   2.62691   2.62805
  Beta virt. eigenvalues --    2.65132   2.65864   2.68312   2.69262   2.71400
  Beta virt. eigenvalues --    2.72795   2.74388   2.76592   2.76697   2.77963
  Beta virt. eigenvalues --    2.79812   2.81487   2.82508   2.85167   2.85787
  Beta virt. eigenvalues --    2.88068   2.91740   2.92282   2.93686   2.95626
  Beta virt. eigenvalues --    2.97357   2.99931   3.01264   3.02174   3.03081
  Beta virt. eigenvalues --    3.03450   3.04651   3.08764   3.09145   3.11568
  Beta virt. eigenvalues --    3.14254   3.18108   3.19719   3.22050   3.22878
  Beta virt. eigenvalues --    3.36863   3.39344   3.40351   3.41242   3.48750
  Beta virt. eigenvalues --    3.50889   3.53215   3.53950   3.59923   3.61275
  Beta virt. eigenvalues --    3.62567   3.64275   3.66858   3.67430   3.68948
  Beta virt. eigenvalues --    3.69883   3.96574   4.14210   4.26986   4.46325
  Beta virt. eigenvalues --    4.50342   4.55232   4.61274   4.64878   4.65322
  Beta virt. eigenvalues --    4.68404   4.71700   4.73538   4.90755   4.92398
  Beta virt. eigenvalues --    4.93835   4.98070  40.66865
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.948757  -0.782635   0.069205  -0.023846  -0.027019   0.064285
     2  C   -0.782635   6.798594  -0.123041  -0.055755  -0.009959  -0.103906
     3  C    0.069205  -0.123041   5.521357   0.449366   0.378559   0.405814
     4  H   -0.023846  -0.055755   0.449366   0.504790  -0.029850  -0.030181
     5  H   -0.027019  -0.009959   0.378559  -0.029850   0.510364  -0.035140
     6  H    0.064285  -0.103906   0.405814  -0.030181  -0.035140   0.561250
     7  N    0.255950  -0.198747  -0.080532  -0.019675  -0.001422   0.026272
     8  H   -0.124441   0.435272  -0.017628  -0.003317   0.007902  -0.015817
     9  H    0.029905  -0.097308   0.027904  -0.002398   0.001988   0.000281
    10  H    0.032457  -0.080622  -0.008277  -0.004190   0.004359   0.000407
    11  O    0.307260  -0.029832  -0.011823   0.000729  -0.000743  -0.000221
    12  H   -0.048352   0.031809   0.001911   0.004746  -0.004693   0.001484
    13  O    0.413896  -0.212469  -0.026143  -0.001915  -0.000055   0.000054
    14  Cu  -0.524134   0.420647  -0.052336   0.015126   0.005979  -0.017511
    15  Cl  -0.012033  -0.050051   0.005285  -0.001597  -0.000868   0.002118
    16  C   -0.076821  -0.006446  -0.008252   0.000253   0.001005  -0.000649
    17  C    0.035814   0.009516   0.009719   0.000185  -0.001380   0.000447
    18  C   -0.012203   0.009537  -0.001736   0.000028   0.000149  -0.000060
    19  H    0.000830  -0.000617   0.000182   0.000013  -0.000022   0.000003
    20  H    0.000580  -0.000150   0.000027   0.000007   0.000005  -0.000002
    21  H   -0.000876   0.000385  -0.000100  -0.000001   0.000006  -0.000002
    22  N   -0.086655   0.034510  -0.013931   0.000020   0.000845  -0.000396
    23  H    0.006130  -0.005421   0.000540  -0.000035  -0.000029   0.000049
    24  H   -0.008159   0.008210  -0.001473   0.000148   0.000216  -0.000173
    25  H   -0.005332   0.004478  -0.002138   0.000075  -0.000099  -0.000031
    26  O   -0.001035  -0.000900  -0.000054  -0.000007   0.000000   0.000005
    27  H   -0.000060  -0.001210   0.000029  -0.000004   0.000006   0.000002
    28  O   -0.038491   0.022033  -0.007280  -0.000023   0.000152  -0.000169
               7          8          9         10         11         12
     1  C    0.255950  -0.124441   0.029905   0.032457   0.307260  -0.048352
     2  C   -0.198747   0.435272  -0.097308  -0.080622  -0.029832   0.031809
     3  C   -0.080532  -0.017628   0.027904  -0.008277  -0.011823   0.001911
     4  H   -0.019675  -0.003317  -0.002398  -0.004190   0.000729   0.004746
     5  H   -0.001422   0.007902   0.001988   0.004359  -0.000743  -0.004693
     6  H    0.026272  -0.015817   0.000281   0.000407  -0.000221   0.001484
     7  N    7.202557  -0.052778   0.348054   0.365387   0.002521   0.006427
     8  H   -0.052778   0.488092   0.003826  -0.006803   0.001005  -0.003192
     9  H    0.348054   0.003826   0.320558  -0.016979   0.000057   0.000634
    10  H    0.365387  -0.006803  -0.016979   0.328439  -0.001048   0.000012
    11  O    0.002521   0.001005   0.000057  -0.001048   7.984442   0.213642
    12  H    0.006427  -0.003192   0.000634   0.000012   0.213642   0.362131
    13  O    0.000975   0.001979   0.001623   0.007423  -0.054713   0.006935
    14  Cu  -0.294177   0.030509  -0.018381  -0.029707  -0.030303  -0.014865
    15  Cl   0.035305  -0.005429   0.003426   0.004227   0.003822   0.000489
    16  C   -0.084176   0.009159  -0.006915  -0.004725  -0.001423  -0.001024
    17  C    0.056060  -0.008104   0.008780   0.006614   0.000113   0.000724
    18  C   -0.014629   0.001070  -0.002717  -0.002602  -0.000139  -0.000068
    19  H    0.000699  -0.000064   0.000253  -0.000049   0.000001   0.000008
    20  H    0.000413  -0.000055   0.000155   0.000078  -0.000001   0.000005
    21  H   -0.000702   0.000066  -0.000183  -0.000017  -0.000004  -0.000004
    22  N   -0.048056   0.007809  -0.012597  -0.005567   0.000054  -0.000453
    23  H    0.006532  -0.000674   0.000708   0.001131   0.000040   0.000030
    24  H   -0.012574   0.001131  -0.002571  -0.000751   0.000032  -0.000049
    25  H   -0.007428   0.001134   0.000105  -0.001833   0.000128   0.000032
    26  O    0.000448   0.000006   0.000012   0.000084  -0.000023  -0.000024
    27  H   -0.000039   0.000047   0.000022   0.000003  -0.000032  -0.000030
    28  O   -0.010002   0.002931  -0.001025   0.000402  -0.000736  -0.000100
              13         14         15         16         17         18
     1  C    0.413896  -0.524134  -0.012033  -0.076821   0.035814  -0.012203
     2  C   -0.212469   0.420647  -0.050051  -0.006446   0.009516   0.009537
     3  C   -0.026143  -0.052336   0.005285  -0.008252   0.009719  -0.001736
     4  H   -0.001915   0.015126  -0.001597   0.000253   0.000185   0.000028
     5  H   -0.000055   0.005979  -0.000868   0.001005  -0.001380   0.000149
     6  H    0.000054  -0.017511   0.002118  -0.000649   0.000447  -0.000060
     7  N    0.000975  -0.294177   0.035305  -0.084176   0.056060  -0.014629
     8  H    0.001979   0.030509  -0.005429   0.009159  -0.008104   0.001070
     9  H    0.001623  -0.018381   0.003426  -0.006915   0.008780  -0.002717
    10  H    0.007423  -0.029707   0.004227  -0.004725   0.006614  -0.002602
    11  O   -0.054713  -0.030303   0.003822  -0.001423   0.000113  -0.000139
    12  H    0.006935  -0.014865   0.000489  -0.001024   0.000724  -0.000068
    13  O    8.111685   0.183515  -0.007061  -0.038465   0.034395  -0.007119
    14  Cu   0.183515  29.872119  -0.066479  -0.605032   0.510518  -0.106706
    15  Cl  -0.007061  -0.066479  17.722248  -0.014557  -0.014717   0.008741
    16  C   -0.038465  -0.605032  -0.014557   6.663944  -1.985401   0.240752
    17  C    0.034395   0.510518  -0.014717  -1.985401   8.503087  -0.289657
    18  C   -0.007119  -0.106706   0.008741   0.240752  -0.289657   5.393785
    19  H    0.000223   0.008208  -0.000669  -0.033649   0.007805   0.386194
    20  H    0.000020   0.018237  -0.000974  -0.028810  -0.013332   0.418054
    21  H   -0.000226  -0.026566   0.001440   0.064223  -0.170007   0.466503
    22  N   -0.004771  -0.344838   0.036153   0.372342  -0.433505   0.057363
    23  H    0.002341   0.018434  -0.001825  -0.081491   0.441929  -0.053340
    24  H   -0.001806  -0.012803   0.001397   0.057049  -0.134814   0.025839
    25  H    0.000338  -0.027979   0.002402   0.028080  -0.065652  -0.001879
    26  O   -0.000703  -0.009687   0.003230   0.298926  -0.057579  -0.028403
    27  H   -0.000230   0.000230  -0.001732   0.028678  -0.034770   0.006288
    28  O    0.033724   0.120637  -0.004481   0.408280  -0.127042  -0.035167
              19         20         21         22         23         24
     1  C    0.000830   0.000580  -0.000876  -0.086655   0.006130  -0.008159
     2  C   -0.000617  -0.000150   0.000385   0.034510  -0.005421   0.008210
     3  C    0.000182   0.000027  -0.000100  -0.013931   0.000540  -0.001473
     4  H    0.000013   0.000007  -0.000001   0.000020  -0.000035   0.000148
     5  H   -0.000022   0.000005   0.000006   0.000845  -0.000029   0.000216
     6  H    0.000003  -0.000002  -0.000002  -0.000396   0.000049  -0.000173
     7  N    0.000699   0.000413  -0.000702  -0.048056   0.006532  -0.012574
     8  H   -0.000064  -0.000055   0.000066   0.007809  -0.000674   0.001131
     9  H    0.000253   0.000155  -0.000183  -0.012597   0.000708  -0.002571
    10  H   -0.000049   0.000078  -0.000017  -0.005567   0.001131  -0.000751
    11  O    0.000001  -0.000001  -0.000004   0.000054   0.000040   0.000032
    12  H    0.000008   0.000005  -0.000004  -0.000453   0.000030  -0.000049
    13  O    0.000223   0.000020  -0.000226  -0.004771   0.002341  -0.001806
    14  Cu   0.008208   0.018237  -0.026566  -0.344838   0.018434  -0.012803
    15  Cl  -0.000669  -0.000974   0.001440   0.036153  -0.001825   0.001397
    16  C   -0.033649  -0.028810   0.064223   0.372342  -0.081491   0.057049
    17  C    0.007805  -0.013332  -0.170007  -0.433505   0.441929  -0.134814
    18  C    0.386194   0.418054   0.466503   0.057363  -0.053340   0.025839
    19  H    0.517595  -0.031590  -0.031839  -0.011876   0.009246   0.002505
    20  H   -0.031590   0.515908  -0.023788  -0.022358  -0.008760  -0.005187
    21  H   -0.031839  -0.023788   0.514922   0.030078  -0.009969   0.002019
    22  N   -0.011876  -0.022358   0.030078   7.165240  -0.034854   0.351760
    23  H    0.009246  -0.008760  -0.009969  -0.034854   0.478107   0.002491
    24  H    0.002505  -0.005187   0.002019   0.351760   0.002491   0.327985
    25  H    0.003313  -0.002530  -0.000546   0.351951  -0.002904  -0.017101
    26  O   -0.005302   0.001085   0.006422   0.006012  -0.002661   0.001641
    27  H   -0.000158  -0.000203   0.000040   0.005575  -0.000224   0.000379
    28  O   -0.000898  -0.001119  -0.000219   0.012132  -0.000965   0.001425
              25         26         27         28
     1  C   -0.005332  -0.001035  -0.000060  -0.038491
     2  C    0.004478  -0.000900  -0.001210   0.022033
     3  C   -0.002138  -0.000054   0.000029  -0.007280
     4  H    0.000075  -0.000007  -0.000004  -0.000023
     5  H   -0.000099   0.000000   0.000006   0.000152
     6  H   -0.000031   0.000005   0.000002  -0.000169
     7  N   -0.007428   0.000448  -0.000039  -0.010002
     8  H    0.001134   0.000006   0.000047   0.002931
     9  H    0.000105   0.000012   0.000022  -0.001025
    10  H   -0.001833   0.000084   0.000003   0.000402
    11  O    0.000128  -0.000023  -0.000032  -0.000736
    12  H    0.000032  -0.000024  -0.000030  -0.000100
    13  O    0.000338  -0.000703  -0.000230   0.033724
    14  Cu  -0.027979  -0.009687   0.000230   0.120637
    15  Cl   0.002402   0.003230  -0.001732  -0.004481
    16  C    0.028080   0.298926   0.028678   0.408280
    17  C   -0.065652  -0.057579  -0.034770  -0.127042
    18  C   -0.001879  -0.028403   0.006288  -0.035167
    19  H    0.003313  -0.005302  -0.000158  -0.000898
    20  H   -0.002530   0.001085  -0.000203  -0.001119
    21  H   -0.000546   0.006422   0.000040  -0.000219
    22  N    0.351951   0.006012   0.005575   0.012132
    23  H   -0.002904  -0.002661  -0.000224  -0.000965
    24  H   -0.017101   0.001641   0.000379   0.001425
    25  H    0.326061  -0.000298   0.000131   0.009819
    26  O   -0.000298   8.094278   0.237282  -0.114722
    27  H    0.000131   0.237282   0.312025  -0.006542
    28  O    0.009819  -0.114722  -0.006542   8.157240
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.072158   0.067621  -0.012841   0.001999   0.001568  -0.005462
     2  C    0.067621  -0.062325   0.013543  -0.000907  -0.002078   0.004613
     3  C   -0.012841   0.013543  -0.004366   0.000016   0.000706  -0.000563
     4  H    0.001999  -0.000907   0.000016   0.000203  -0.000138   0.000221
     5  H    0.001568  -0.002078   0.000706  -0.000138  -0.000228   0.000363
     6  H   -0.005462   0.004613  -0.000563   0.000221   0.000363   0.000114
     7  N   -0.026246   0.021775  -0.008637   0.000090   0.000794  -0.001174
     8  H    0.008121  -0.008500   0.002509  -0.000353  -0.000203   0.000946
     9  H   -0.001530   0.001522  -0.000225   0.000036   0.000076  -0.000087
    10  H   -0.002276   0.001621   0.000150   0.000125   0.000061  -0.000134
    11  O   -0.000465  -0.003679   0.001847  -0.000047   0.000035   0.000277
    12  H    0.003018  -0.001469  -0.000464  -0.000060  -0.000105   0.000066
    13  O   -0.004109  -0.000140   0.002404  -0.000003   0.000093  -0.000033
    14  Cu   0.035826  -0.027890   0.004433  -0.000893  -0.000800   0.001519
    15  Cl  -0.002555   0.001399   0.000224   0.000062   0.000049  -0.000081
    16  C    0.017309  -0.014317   0.002033  -0.000128  -0.000198   0.000188
    17  C   -0.014467   0.012406  -0.001736   0.000149   0.000214  -0.000171
    18  C    0.001148  -0.000923   0.000030  -0.000015  -0.000022   0.000011
    19  H   -0.000132   0.000145  -0.000029   0.000002   0.000003  -0.000001
    20  H   -0.000055   0.000059  -0.000015   0.000000   0.000001   0.000000
    21  H    0.000082  -0.000065   0.000011   0.000000  -0.000001   0.000000
    22  N    0.007645  -0.007613   0.002543  -0.000118  -0.000041   0.000104
    23  H   -0.000879   0.000660  -0.000097   0.000008   0.000007  -0.000009
    24  H    0.001111  -0.001147   0.000172  -0.000029  -0.000049   0.000034
    25  H    0.000455  -0.000451   0.000139   0.000004  -0.000010   0.000009
    26  O    0.000004  -0.000013  -0.000005   0.000000   0.000000   0.000000
    27  H    0.000257  -0.000200   0.000018  -0.000001  -0.000003   0.000002
    28  O    0.000059   0.000269  -0.000275   0.000018  -0.000008  -0.000002
               7          8          9         10         11         12
     1  C   -0.026246   0.008121  -0.001530  -0.002276  -0.000465   0.003018
     2  C    0.021775  -0.008500   0.001522   0.001621  -0.003679  -0.001469
     3  C   -0.008637   0.002509  -0.000225   0.000150   0.001847  -0.000464
     4  H    0.000090  -0.000353   0.000036   0.000125  -0.000047  -0.000060
     5  H    0.000794  -0.000203   0.000076   0.000061   0.000035  -0.000105
     6  H   -0.001174   0.000946  -0.000087  -0.000134   0.000277   0.000066
     7  N    0.118097   0.003588  -0.003126  -0.004215   0.000183   0.000394
     8  H    0.003588  -0.001773   0.000128   0.000375  -0.000083  -0.000350
     9  H   -0.003126   0.000128  -0.001966   0.000283   0.000083   0.000007
    10  H   -0.004215   0.000375   0.000283  -0.002890   0.000046   0.000015
    11  O    0.000183  -0.000083   0.000083   0.000046   0.003829  -0.001049
    12  H    0.000394  -0.000350   0.000007   0.000015  -0.001049   0.000778
    13  O   -0.021389   0.000294   0.000474   0.000069  -0.000132  -0.000010
    14  Cu   0.003116  -0.003702   0.000443   0.003246  -0.000976  -0.000017
    15  Cl  -0.002520   0.000302   0.000080  -0.000181   0.000012  -0.000002
    16  C    0.014995  -0.001687   0.001014   0.000825  -0.000276  -0.000093
    17  C   -0.016195   0.001450  -0.000973  -0.000910   0.000200   0.000077
    18  C    0.002334  -0.000103   0.000063   0.000136  -0.000010  -0.000001
    19  H   -0.000083   0.000011  -0.000037  -0.000012   0.000001   0.000001
    20  H   -0.000078   0.000007  -0.000017   0.000002   0.000000   0.000000
    21  H    0.000052  -0.000008   0.000017   0.000008   0.000000   0.000000
    22  N   -0.018242  -0.000788   0.001591   0.001084  -0.000039  -0.000067
    23  H   -0.000704   0.000106  -0.000069  -0.000088   0.000006   0.000003
    24  H    0.002356  -0.000133   0.000018   0.000065  -0.000024  -0.000008
    25  H    0.001125  -0.000095   0.000024  -0.000157  -0.000011   0.000000
    26  O    0.000080  -0.000002  -0.000005  -0.000005  -0.000001   0.000001
    27  H    0.000206  -0.000021   0.000009   0.000006  -0.000008  -0.000002
    28  O    0.005922  -0.000111  -0.000179  -0.000263  -0.000122   0.000027
              13         14         15         16         17         18
     1  C   -0.004109   0.035826  -0.002555   0.017309  -0.014467   0.001148
     2  C   -0.000140  -0.027890   0.001399  -0.014317   0.012406  -0.000923
     3  C    0.002404   0.004433   0.000224   0.002033  -0.001736   0.000030
     4  H   -0.000003  -0.000893   0.000062  -0.000128   0.000149  -0.000015
     5  H    0.000093  -0.000800   0.000049  -0.000198   0.000214  -0.000022
     6  H   -0.000033   0.001519  -0.000081   0.000188  -0.000171   0.000011
     7  N   -0.021389   0.003116  -0.002520   0.014995  -0.016195   0.002334
     8  H    0.000294  -0.003702   0.000302  -0.001687   0.001450  -0.000103
     9  H    0.000474   0.000443   0.000080   0.001014  -0.000973   0.000063
    10  H    0.000069   0.003246  -0.000181   0.000825  -0.000910   0.000136
    11  O   -0.000132  -0.000976   0.000012  -0.000276   0.000200  -0.000010
    12  H   -0.000010  -0.000017  -0.000002  -0.000093   0.000077  -0.000001
    13  O    0.077534  -0.013108  -0.000557  -0.001203   0.001642  -0.000253
    14  Cu  -0.013108   0.781169   0.011315   0.051946  -0.044330   0.003567
    15  Cl  -0.000557   0.011315  -0.007172  -0.002046   0.000879   0.000273
    16  C   -0.001203   0.051946  -0.002046  -0.164485   0.167684  -0.017150
    17  C    0.001642  -0.044330   0.000879   0.167684  -0.168959   0.016025
    18  C   -0.000253   0.003567   0.000273  -0.017150   0.016025  -0.001548
    19  H    0.000003  -0.000993   0.000039   0.002971  -0.003571   0.000630
    20  H    0.000012  -0.000858   0.000050   0.002208  -0.001182  -0.000115
    21  H    0.000002   0.001471  -0.000066  -0.005588   0.004908  -0.000133
    22  N    0.005937   0.010759  -0.002523  -0.052651   0.050435  -0.007721
    23  H   -0.000080  -0.003855   0.000189   0.011796  -0.012123   0.001800
    24  H   -0.000279   0.000777   0.000120  -0.004802   0.005126  -0.000353
    25  H   -0.000294   0.003190  -0.000146  -0.002787   0.001912   0.000325
    26  O   -0.000189  -0.000849   0.000013  -0.001111  -0.001350   0.000926
    27  H   -0.000120   0.000623  -0.000001  -0.004032   0.003930  -0.000241
    28  O   -0.011336  -0.015603  -0.000407   0.003307  -0.008531   0.002859
              19         20         21         22         23         24
     1  C   -0.000132  -0.000055   0.000082   0.007645  -0.000879   0.001111
     2  C    0.000145   0.000059  -0.000065  -0.007613   0.000660  -0.001147
     3  C   -0.000029  -0.000015   0.000011   0.002543  -0.000097   0.000172
     4  H    0.000002   0.000000   0.000000  -0.000118   0.000008  -0.000029
     5  H    0.000003   0.000001  -0.000001  -0.000041   0.000007  -0.000049
     6  H   -0.000001   0.000000   0.000000   0.000104  -0.000009   0.000034
     7  N   -0.000083  -0.000078   0.000052  -0.018242  -0.000704   0.002356
     8  H    0.000011   0.000007  -0.000008  -0.000788   0.000106  -0.000133
     9  H   -0.000037  -0.000017   0.000017   0.001591  -0.000069   0.000018
    10  H   -0.000012   0.000002   0.000008   0.001084  -0.000088   0.000065
    11  O    0.000001   0.000000   0.000000  -0.000039   0.000006  -0.000024
    12  H    0.000001   0.000000   0.000000  -0.000067   0.000003  -0.000008
    13  O    0.000003   0.000012   0.000002   0.005937  -0.000080  -0.000279
    14  Cu  -0.000993  -0.000858   0.001471   0.010759  -0.003855   0.000777
    15  Cl   0.000039   0.000050  -0.000066  -0.002523   0.000189   0.000120
    16  C    0.002971   0.002208  -0.005588  -0.052651   0.011796  -0.004802
    17  C   -0.003571  -0.001182   0.004908   0.050435  -0.012123   0.005126
    18  C    0.000630  -0.000115  -0.000133  -0.007721   0.001800  -0.000353
    19  H   -0.000256  -0.000125   0.000289   0.001094  -0.000237   0.000162
    20  H   -0.000125   0.000160   0.000129   0.000094  -0.000248   0.000062
    21  H    0.000289   0.000129   0.000374  -0.000985   0.000637  -0.000122
    22  N    0.001094   0.000094  -0.000985   0.108575   0.004198  -0.004562
    23  H   -0.000237  -0.000248   0.000637   0.004198  -0.001682   0.000274
    24  H    0.000162   0.000062  -0.000122  -0.004562   0.000274  -0.002258
    25  H    0.000068   0.000069  -0.000084  -0.004355   0.000302   0.000306
    26  O    0.000020  -0.000013  -0.000019  -0.000454  -0.000116   0.000063
    27  H    0.000075   0.000030  -0.000118  -0.000726   0.000241  -0.000072
    28  O    0.000019  -0.000025  -0.000008  -0.019721  -0.000191   0.000727
              25         26         27         28
     1  C    0.000455   0.000004   0.000257   0.000059
     2  C   -0.000451  -0.000013  -0.000200   0.000269
     3  C    0.000139  -0.000005   0.000018  -0.000275
     4  H    0.000004   0.000000  -0.000001   0.000018
     5  H   -0.000010   0.000000  -0.000003  -0.000008
     6  H    0.000009   0.000000   0.000002  -0.000002
     7  N    0.001125   0.000080   0.000206   0.005922
     8  H   -0.000095  -0.000002  -0.000021  -0.000111
     9  H    0.000024  -0.000005   0.000009  -0.000179
    10  H   -0.000157  -0.000005   0.000006  -0.000263
    11  O   -0.000011  -0.000001  -0.000008  -0.000122
    12  H    0.000000   0.000001  -0.000002   0.000027
    13  O   -0.000294  -0.000189  -0.000120  -0.011336
    14  Cu   0.003190  -0.000849   0.000623  -0.015603
    15  Cl  -0.000146   0.000013  -0.000001  -0.000407
    16  C   -0.002787  -0.001111  -0.004032   0.003307
    17  C    0.001912  -0.001350   0.003930  -0.008531
    18  C    0.000325   0.000926  -0.000241   0.002859
    19  H    0.000068   0.000020   0.000075   0.000019
    20  H    0.000069  -0.000013   0.000030  -0.000025
    21  H   -0.000084  -0.000019  -0.000118  -0.000008
    22  N   -0.004355  -0.000454  -0.000726  -0.019721
    23  H    0.000302  -0.000116   0.000241  -0.000191
    24  H    0.000306   0.000063  -0.000072   0.000727
    25  H   -0.002767   0.000029  -0.000020   0.000208
    26  O    0.000029   0.003165   0.000304   0.000441
    27  H   -0.000020   0.000304  -0.000470   0.000338
    28  O    0.000208   0.000441   0.000338   0.076632
 Mulliken charges and spin densities:
               1          2
     1  C    0.607023   0.003049
     2  C   -0.015922  -0.006083
     3  C   -0.515153   0.001526
     4  H    0.197305   0.000239
     5  H    0.199745   0.000085
     6  H    0.141788   0.000749
     7  N   -0.482663   0.072498
     8  H    0.246361  -0.000073
     9  H    0.412781  -0.002348
    10  H    0.412149  -0.003015
    11  O   -0.382806  -0.000402
    12  H    0.441835   0.000687
    13  O   -0.443452   0.035230
    14  Cu  -0.022655   0.799526
    15  Cl  -0.647813  -0.003250
    16  C    0.805142   0.003723
    17  C   -0.289747  -0.007463
    18  C   -0.457873   0.001540
    19  H    0.179654   0.000055
    20  H    0.184288   0.000153
    21  H    0.178946   0.000782
    22  N   -0.411987   0.073453
    23  H    0.235441  -0.000150
    24  H    0.413236  -0.002463
    25  H    0.407704  -0.003012
    26  O   -0.428033   0.000914
    27  H    0.454498   0.000006
    28  O   -0.419792   0.034043
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.607023   0.003049
     2  C    0.230439  -0.006156
     3  C    0.023684   0.002600
     7  N    0.342267   0.067135
    11  O    0.059030   0.000286
    13  O   -0.443452   0.035230
    14  Cu  -0.022655   0.799526
    15  Cl  -0.647813  -0.003250
    16  C    0.805142   0.003723
    17  C   -0.054306  -0.007613
    18  C    0.085015   0.002530
    22  N    0.408953   0.067978
    26  O    0.026465   0.000920
    28  O   -0.419792   0.034043
 APT charges:
               1
     1  C    1.589535
     2  C    0.273206
     3  C    0.007716
     4  H    0.030995
     5  H    0.012684
     6  H    0.000304
     7  N   -0.705820
     8  H    0.049863
     9  H    0.240570
    10  H    0.258544
    11  O   -0.976699
    12  H    0.459574
    13  O   -1.193166
    14  Cu   1.897011
    15  Cl  -0.993401
    16  C    1.578975
    17  C    0.288027
    18  C    0.035933
    19  H    0.003128
    20  H    0.014909
    21  H    0.025420
    22  N   -0.714064
    23  H    0.041984
    24  H    0.241715
    25  H    0.257869
    26  O   -0.964804
    27  H    0.438721
    28  O   -1.198728
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.589535
     2  C    0.323069
     3  C    0.051699
     7  N   -0.206706
    11  O   -0.517125
    13  O   -1.193166
    14  Cu   1.897011
    15  Cl  -0.993401
    16  C    1.578975
    17  C    0.330011
    18  C    0.079390
    22  N   -0.214480
    26  O   -0.526084
    28  O   -1.198728
 Electronic spatial extent (au):  <R**2>=           4131.2188
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.0400    Y=             -8.9974    Z=             10.0892  Tot=             13.6714
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -24.6936   YY=            -77.7633   ZZ=           -110.8645
   XY=             -7.7035   XZ=              0.1875   YZ=             -0.4458
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             46.4136   YY=             -6.6562   ZZ=            -39.7574
   XY=             -7.7035   XZ=              0.1875   YZ=             -0.4458
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            111.7366  YYY=            -20.2513  ZZZ=             78.4433  XYY=            -33.7289
  XXY=             -6.8850  XXZ=             30.8469  XZZ=             -2.0619  YZZ=            -11.4802
  YYZ=             12.2508  XYZ=             -8.7580
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2651.1190 YYYY=           -641.1509 ZZZZ=           -874.4178 XXXY=              6.8643
 XXXZ=             46.2558 YYYX=           -117.9305 YYYZ=             22.1041 ZZZX=              4.7276
 ZZZY=              9.6376 XXYY=           -584.2337 XXZZ=           -701.4582 YYZZ=           -242.1535
 XXYZ=             15.3933 YYXZ=            -27.7361 ZZXY=             -9.6183
 N-N= 1.566516083161D+03 E-N=-9.640329833759D+03  KE= 2.739175294808D+03
  Exact polarizability: 184.503  -0.463 148.655   0.122   0.842 136.047
 Approx polarizability: 152.739  -0.113 131.822   0.145   1.922 125.671
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00235      -2.64324      -0.94318      -0.88169
     2  C(13)             -0.00214      -2.41033      -0.86006      -0.80400
     3  C(13)              0.00101       1.13155       0.40376       0.37744
     4  H(1)               0.00021       0.92166       0.32887       0.30743
     5  H(1)              -0.00002      -0.11153      -0.03980      -0.03720
     6  H(1)               0.00046       2.07694       0.74110       0.69279
     7  N(14)              0.06847      22.12253       7.89387       7.37928
     8  H(1)              -0.00005      -0.21718      -0.07750      -0.07244
     9  H(1)              -0.00113      -5.03112      -1.79523      -1.67820
    10  H(1)              -0.00146      -6.54815      -2.33654      -2.18423
    11  O(17)              0.00417      -2.52744      -0.90186      -0.84306
    12  H(1)               0.00036       1.63043       0.58178       0.54385
    13  O(17)              0.05333     -32.32880     -11.53572     -10.78373
    14  Cu(63)            -0.00176      -2.09045      -0.74592      -0.69730
    15  Cl(35)            -0.00297      -1.30384      -0.46524      -0.43492
    16  C(13)             -0.00246      -2.76412      -0.98631      -0.92201
    17  C(13)             -0.00210      -2.35986      -0.84206      -0.78716
    18  C(13)              0.00091       1.01750       0.36307       0.33940
    19  H(1)              -0.00003      -0.11361      -0.04054      -0.03790
    20  H(1)               0.00016       0.70674       0.25218       0.23574
    21  H(1)               0.00043       1.91155       0.68209       0.63762
    22  N(14)              0.06763      21.85086       7.79693       7.28866
    23  H(1)              -0.00003      -0.12793      -0.04565      -0.04267
    24  H(1)              -0.00116      -5.17752      -1.84747      -1.72703
    25  H(1)              -0.00147      -6.55393      -2.33860      -2.18615
    26  O(17)             -0.00012       0.07149       0.02551       0.02385
    27  H(1)               0.00000      -0.00475      -0.00169      -0.00158
    28  O(17)              0.05270     -31.94369     -11.39830     -10.65527
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.012872     -0.000687     -0.012185
     2   Atom        0.010803     -0.003001     -0.007802
     3   Atom        0.004935     -0.002396     -0.002538
     4   Atom        0.002249     -0.000380     -0.001870
     5   Atom        0.002199     -0.001532     -0.000667
     6   Atom        0.002392     -0.001148     -0.001244
     7   Atom        0.072444      0.002864     -0.075308
     8   Atom        0.006415     -0.003834     -0.002580
     9   Atom       -0.002345     -0.000505      0.002850
    10   Atom       -0.002517      0.009713     -0.007196
    11   Atom        0.009162     -0.001820     -0.007341
    12   Atom        0.002596     -0.000951     -0.001645
    13   Atom        0.021965      0.039279     -0.061244
    14   Atom        2.150377      2.081163     -4.231540
    15   Atom       -0.003810     -0.006720      0.010530
    16   Atom        0.012850     -0.000621     -0.012229
    17   Atom        0.010712     -0.002983     -0.007728
    18   Atom        0.004600     -0.002345     -0.002254
    19   Atom        0.002109     -0.001575     -0.000534
    20   Atom        0.002199     -0.000410     -0.001789
    21   Atom        0.002407     -0.001147     -0.001260
    22   Atom        0.068013      0.007910     -0.075923
    23   Atom        0.006097     -0.003551     -0.002546
    24   Atom       -0.002561      0.000785      0.001777
    25   Atom       -0.002762      0.009161     -0.006399
    26   Atom        0.015948     -0.005292     -0.010656
    27   Atom        0.001751      0.000662     -0.002413
    28   Atom        0.029829      0.035188     -0.065017
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.002536      0.001226      0.005906
     2   Atom       -0.000401      0.000570      0.000751
     3   Atom       -0.001002      0.002106      0.000039
     4   Atom       -0.002132      0.000296     -0.000107
     5   Atom       -0.001012      0.002054     -0.000471
     6   Atom       -0.000282      0.000194     -0.000131
     7   Atom       -0.110746      0.026426     -0.018510
     8   Atom       -0.001157     -0.004566      0.000100
     9   Atom       -0.010402      0.005464     -0.011993
    10   Atom       -0.011838     -0.001236      0.009852
    11   Atom        0.003856     -0.001566      0.001101
    12   Atom        0.001148      0.000535      0.000152
    13   Atom        0.124597      0.046280      0.044833
    14   Atom        0.000639      0.104938      0.482645
    15   Atom        0.000069     -0.000336     -0.001338
    16   Atom       -0.002384     -0.000610      0.005356
    17   Atom        0.000401     -0.000578      0.000629
    18   Atom        0.001044     -0.002385      0.000008
    19   Atom        0.001068     -0.002243     -0.000546
    20   Atom        0.002068     -0.000463     -0.000204
    21   Atom        0.000269     -0.000386     -0.000139
    22   Atom        0.112136     -0.022278     -0.016288
    23   Atom        0.001246      0.004141      0.000183
    24   Atom        0.010537     -0.004823     -0.012253
    25   Atom        0.011716      0.001593      0.010443
    26   Atom       -0.002453      0.004572      0.001473
    27   Atom       -0.002990     -0.000718      0.000610
    28   Atom       -0.124818     -0.040674      0.037622
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0147    -1.970    -0.703    -0.657 -0.0053 -0.3881  0.9216
     1 C(13)  Bbb     0.0011     0.152     0.054     0.051 -0.2330  0.8967  0.3763
              Bcc     0.0135     1.818     0.649     0.606  0.9725  0.2128  0.0952
 
              Baa    -0.0079    -1.065    -0.380    -0.355 -0.0333 -0.1529  0.9877
     2 C(13)  Bbb    -0.0029    -0.388    -0.139    -0.130  0.0226  0.9879  0.1537
              Bcc     0.0108     1.453     0.519     0.485  0.9992 -0.0274  0.0294
 
              Baa    -0.0032    -0.431    -0.154    -0.144 -0.2751 -0.3804  0.8829
     3 C(13)  Bbb    -0.0024    -0.321    -0.114    -0.107  0.0109  0.9171  0.3985
              Bcc     0.0056     0.752     0.268     0.251  0.9614 -0.1192  0.2481
 
              Baa    -0.0019    -1.011    -0.361    -0.337 -0.1253 -0.1065  0.9864
     4 H(1)   Bbb    -0.0016    -0.833    -0.297    -0.278  0.4732  0.8674  0.1538
              Bcc     0.0035     1.845     0.658     0.615  0.8720 -0.4860  0.0583
 
              Baa    -0.0018    -0.966    -0.345    -0.322  0.4170  0.8081 -0.4161
     5 H(1)   Bbb    -0.0017    -0.910    -0.325    -0.304 -0.2737  0.5482  0.7903
              Bcc     0.0035     1.877     0.670     0.626  0.8667 -0.2157  0.4498
 
              Baa    -0.0013    -0.712    -0.254    -0.238  0.0009  0.5735  0.8192
     6 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194  0.0978  0.8153 -0.5708
              Bcc     0.0024     1.294     0.462     0.432  0.9952 -0.0806  0.0554
 
              Baa    -0.0801    -3.088    -1.102    -1.030 -0.3356 -0.2451  0.9096
     7 N(14)  Bbb    -0.0781    -3.013    -1.075    -1.005  0.4993  0.7725  0.3924
              Bcc     0.1582     6.101     2.177     2.035  0.7988 -0.5858  0.1368
 
              Baa    -0.0047    -2.488    -0.888    -0.830  0.3816  0.4347  0.8157
     8 H(1)   Bbb    -0.0038    -2.008    -0.716    -0.670 -0.0928  0.8961 -0.4341
              Bcc     0.0084     4.496     1.604     1.500  0.9196 -0.0899 -0.3823
 
              Baa    -0.0136    -7.260    -2.591    -2.422  0.5189  0.7636  0.3842
     9 H(1)   Bbb    -0.0054    -2.903    -1.036    -0.968  0.7173 -0.1445 -0.6816
              Bcc     0.0190    10.164     3.627     3.390 -0.4650  0.6293 -0.6227
 
              Baa    -0.0139    -7.396    -2.639    -2.467 -0.4794 -0.5323  0.6977
    10 H(1)   Bbb    -0.0061    -3.275    -1.169    -1.093  0.7508  0.1629  0.6401
              Bcc     0.0200    10.672     3.808     3.560 -0.4544  0.8307  0.3216
 
              Baa    -0.0079     0.571     0.204     0.190  0.1477 -0.2666  0.9524
    11 O(17)  Bbb    -0.0026     0.186     0.066     0.062 -0.2621  0.9180  0.2976
              Bcc     0.0105    -0.757    -0.270    -0.252  0.9537  0.2936 -0.0657
 
              Baa    -0.0017    -0.913    -0.326    -0.305 -0.1179 -0.0199  0.9928
    12 H(1)   Bbb    -0.0013    -0.688    -0.246    -0.230 -0.2815  0.9595 -0.0142
              Bcc     0.0030     1.601     0.571     0.534  0.9523  0.2811  0.1188
 
              Baa    -0.0949     6.867     2.450     2.290  0.7502 -0.6343 -0.1867
    13 O(17)  Bbb    -0.0783     5.665     2.021     1.890 -0.0367 -0.3219  0.9461
              Bcc     0.1732   -12.532    -4.472    -4.180  0.6602  0.7029  0.2648
 
              Baa    -4.2699  -604.544  -215.716  -201.654 -0.0163 -0.0758  0.9970
    14 Cu(63) Bbb     2.1158   299.561   106.891    99.923 -0.2305  0.9706  0.0700
              Bcc     2.1541   304.983   108.826   101.731  0.9729  0.2286  0.0333
 
              Baa    -0.0068    -0.357    -0.127    -0.119 -0.0142  0.9970  0.0766
    15 Cl(35) Bbb    -0.0038    -0.200    -0.071    -0.067  0.9996  0.0124  0.0246
              Bcc     0.0106     0.557     0.199     0.186 -0.0236 -0.0769  0.9968
 
              Baa    -0.0143    -1.922    -0.686    -0.641 -0.0112 -0.3656  0.9307
    16 C(13)  Bbb     0.0010     0.130     0.046     0.043  0.2013  0.9109  0.3603
              Bcc     0.0134     1.792     0.639     0.598  0.9795 -0.1914 -0.0634
 
              Baa    -0.0078    -1.051    -0.375    -0.351  0.0337 -0.1314  0.9908
    17 C(13)  Bbb    -0.0029    -0.390    -0.139    -0.130 -0.0236  0.9909  0.1322
              Bcc     0.0107     1.441     0.514     0.481  0.9992  0.0278 -0.0303
 
              Baa    -0.0032    -0.423    -0.151    -0.141  0.3181 -0.4207  0.8496
    18 C(13)  Bbb    -0.0023    -0.312    -0.111    -0.104  0.0157  0.8984  0.4389
              Bcc     0.0055     0.735     0.262     0.245  0.9479  0.1263 -0.2924
 
              Baa    -0.0019    -1.008    -0.360    -0.336 -0.4506  0.7819 -0.4309
    19 H(1)   Bbb    -0.0018    -0.948    -0.338    -0.316  0.2806  0.5822  0.7631
              Bcc     0.0037     1.956     0.698     0.652  0.8475  0.2229 -0.4817
 
              Baa    -0.0018    -0.984    -0.351    -0.328  0.1564 -0.0857  0.9840
    20 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275 -0.4639  0.8731  0.1497
              Bcc     0.0034     1.808     0.645     0.603  0.8720  0.4799 -0.0968
 
              Baa    -0.0014    -0.727    -0.259    -0.242  0.0539  0.4923  0.8688
    21 H(1)   Bbb    -0.0011    -0.590    -0.211    -0.197 -0.1196  0.8669 -0.4839
              Bcc     0.0025     1.317     0.470     0.439  0.9914  0.0778 -0.1056
 
              Baa    -0.0795    -3.066    -1.094    -1.023  0.3428 -0.2723  0.8991
    22 N(14)  Bbb    -0.0778    -3.002    -1.071    -1.001 -0.5113  0.7488  0.4218
              Bcc     0.1573     6.067     2.165     2.024  0.7881  0.6043 -0.1175
 
              Baa    -0.0043    -2.316    -0.826    -0.773 -0.3786  0.4048  0.8324
    23 H(1)   Bbb    -0.0036    -1.895    -0.676    -0.632  0.0605  0.9082 -0.4142
              Bcc     0.0079     4.211     1.502     1.405  0.9236  0.1065  0.3683
 
              Baa    -0.0136    -7.281    -2.598    -2.429 -0.5188  0.7409  0.4264
    24 H(1)   Bbb    -0.0054    -2.893    -1.032    -0.965  0.7236  0.1150  0.6806
              Bcc     0.0191    10.174     3.630     3.394  0.4552  0.6617 -0.5958
 
              Baa    -0.0138    -7.388    -2.636    -2.465  0.4894 -0.5546  0.6729
    25 H(1)   Bbb    -0.0062    -3.289    -1.174    -1.097  0.7484 -0.1289 -0.6506
              Bcc     0.0200    10.677     3.810     3.562  0.4475  0.8221  0.3520
 
              Baa    -0.0120     0.865     0.309     0.288 -0.1790 -0.2749  0.9447
    26 O(17)  Bbb    -0.0050     0.360     0.128     0.120  0.0493  0.9565  0.2877
              Bcc     0.0169    -1.225    -0.437    -0.409  0.9826 -0.0980  0.1577
 
              Baa    -0.0025    -1.357    -0.484    -0.453  0.0987 -0.0962  0.9905
    27 H(1)   Bbb    -0.0018    -0.978    -0.349    -0.326  0.6419  0.7667  0.0106
              Bcc     0.0044     2.335     0.833     0.779  0.7604 -0.6347 -0.1374
 
              Baa    -0.0928     6.717     2.397     2.240  0.7301  0.6608  0.1739
    28 O(17)  Bbb    -0.0775     5.611     2.002     1.872  0.0305 -0.2858  0.9578
              Bcc     0.1704   -12.328    -4.399    -4.112 -0.6826  0.6940  0.2289
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 22:33:14 2021, MaxMem=  4294967296 cpu:        26.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 8.02601225D-01-3.53984757D+00 3.96939634D+00
 Polarizability= 1.84503022D+02-4.62689183D-01 1.48654799D+02
                 1.21830143D-01 8.41986912D-01 1.36046731D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -14.3223   -0.0038   -0.0038    0.0015    7.1926   22.6707
 Low frequencies ---   29.8591   43.6749   51.1219
 Diagonal vibrational polarizability:
      638.4521859     156.6793050     225.9811465
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     28.0929                42.1548                50.7396
 Red. masses --      4.8881                 6.4109                 5.8655
 Frc consts  --      0.0023                 0.0067                 0.0089
 IR Inten    --      8.4948                17.7246                 9.6828
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00   0.06     0.03   0.00   0.06    -0.02   0.00  -0.07
     2   6    -0.02   0.02  -0.02     0.07  -0.01   0.10    -0.03  -0.05   0.09
     3   6    -0.05  -0.03  -0.01    -0.05  -0.02   0.30    -0.04   0.01   0.17
     4   1    -0.04  -0.01  -0.07    -0.02  -0.03   0.32    -0.05  -0.02   0.28
     5   1    -0.09  -0.09  -0.02    -0.22  -0.01   0.28    -0.05   0.13   0.17
     6   1    -0.04  -0.01   0.05     0.00  -0.04   0.44    -0.04  -0.03   0.12
     7   7    -0.03   0.01  -0.10     0.03   0.00  -0.09    -0.04  -0.01   0.14
     8   1     0.01   0.08  -0.01     0.25  -0.02   0.13    -0.02  -0.16   0.08
     9   1    -0.05  -0.06  -0.14    -0.05  -0.08  -0.13    -0.08   0.12   0.20
    10   1    -0.02   0.06  -0.17     0.08   0.07  -0.16    -0.03  -0.10   0.25
    11   8    -0.04  -0.02   0.13     0.01  -0.01   0.19    -0.02   0.01  -0.13
    12   1    -0.04  -0.02   0.12     0.01  -0.02   0.32    -0.02  -0.01  -0.06
    13   8    -0.03  -0.01   0.06     0.02   0.02  -0.11    -0.02   0.02  -0.13
    14  29    -0.03   0.00  -0.07     0.04   0.01  -0.10    -0.02   0.01  -0.06
    15  17     0.16   0.04  -0.05    -0.24  -0.01  -0.09     0.16  -0.02  -0.05
    16   6    -0.03  -0.01  -0.03     0.05   0.00   0.03    -0.02   0.01   0.13
    17   6    -0.05  -0.04   0.13     0.04   0.00   0.03    -0.04   0.04  -0.01
    18   6     0.06   0.02   0.34     0.07  -0.01   0.06     0.00  -0.05  -0.03
    19   1     0.21   0.11   0.31     0.10  -0.01   0.06     0.05  -0.18  -0.04
    20   1     0.03  -0.01   0.45     0.07  -0.01   0.06    -0.01  -0.02  -0.14
    21   1     0.04  -0.01   0.42     0.06  -0.01   0.09    -0.01  -0.04   0.07
    22   7    -0.02  -0.02   0.01     0.05   0.01  -0.02    -0.03   0.03  -0.15
    23   1    -0.21  -0.14   0.16     0.01   0.01   0.04    -0.09   0.16   0.00
    24   1     0.06  -0.03   0.01     0.08   0.01  -0.02     0.00  -0.08  -0.21
    25   1    -0.06  -0.01   0.00     0.03   0.00  -0.02    -0.05   0.12  -0.25
    26   8    -0.02   0.00  -0.01     0.04  -0.01   0.07    -0.01  -0.03   0.33
    27   1    -0.01   0.01  -0.11     0.04  -0.01   0.07    -0.01  -0.04   0.40
    28   8    -0.02   0.00  -0.15     0.04   0.01   0.00    -0.02   0.01   0.05
                      4                      5                      6
                      A                      A                      A
 Frequencies --     63.5474                90.2156                95.5674
 Red. masses --      6.9788                 5.6071                 3.1531
 Frc consts  --      0.0166                 0.0269                 0.0170
 IR Inten    --     15.8437                 2.0996                 1.6778
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.05  -0.09    -0.08   0.02   0.00     0.01  -0.02   0.03
     2   6     0.00  -0.10   0.08     0.03   0.03   0.02    -0.03  -0.02   0.03
     3   6    -0.05  -0.07   0.19     0.09   0.15   0.03     0.07  -0.02  -0.15
     4   1    -0.09  -0.12   0.32     0.19   0.16   0.05     0.03  -0.02  -0.17
     5   1    -0.07   0.08   0.18     0.10   0.17   0.03     0.23  -0.03  -0.13
     6   1    -0.02  -0.14   0.14     0.05   0.24   0.01     0.03  -0.02  -0.29
     7   7    -0.03  -0.04   0.12     0.08  -0.06   0.05    -0.02   0.00   0.20
     8   1     0.04  -0.23   0.08     0.02   0.03   0.02    -0.19  -0.03   0.00
     9   1    -0.07   0.06   0.17     0.10  -0.01   0.07    -0.01   0.19   0.28
    10   1    -0.04  -0.12   0.21     0.14  -0.09   0.08    -0.02  -0.13   0.35
    11   8     0.07  -0.04  -0.25    -0.15   0.11  -0.02     0.02  -0.06   0.12
    12   1     0.06  -0.07  -0.22    -0.11   0.19  -0.02     0.01  -0.09   0.16
    13   8     0.05  -0.02  -0.07    -0.11  -0.07   0.01     0.02   0.02  -0.05
    14  29     0.00   0.00   0.01     0.00  -0.14  -0.01     0.01   0.04   0.00
    15  17    -0.04   0.27   0.05    -0.03   0.05   0.01    -0.05  -0.04  -0.01
    16   6    -0.03  -0.05  -0.07     0.07   0.04   0.00    -0.02   0.01  -0.02
    17   6     0.01  -0.07   0.02    -0.05   0.07  -0.03     0.00   0.01  -0.04
    18   6     0.08  -0.06   0.14     0.00   0.14   0.10     0.10  -0.04   0.09
    19   1     0.15   0.02   0.12     0.12   0.11   0.07     0.23  -0.05   0.06
    20   1     0.09  -0.09   0.21    -0.12   0.16   0.10     0.10  -0.04   0.09
    21   1     0.05  -0.11   0.16     0.02   0.22   0.21     0.07  -0.06   0.21
    22   7     0.03  -0.03  -0.01    -0.08  -0.04  -0.17     0.02   0.03  -0.17
    23   1    -0.06  -0.15   0.04    -0.17   0.10   0.00    -0.12   0.02  -0.01
    24   1     0.06  -0.04  -0.01    -0.09  -0.18  -0.24     0.04  -0.12  -0.24
    25   1     0.05  -0.02  -0.01    -0.13   0.07  -0.29     0.05   0.15  -0.29
    26   8    -0.06  -0.06  -0.21     0.13   0.14  -0.06    -0.04  -0.01  -0.06
    27   1    -0.09  -0.04  -0.24     0.21   0.11  -0.02    -0.06  -0.01  -0.03
    28   8    -0.05  -0.02   0.00     0.10  -0.07   0.09    -0.03   0.03   0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    110.0398               139.9955               181.3125
 Red. masses --      3.6876                10.0665                 8.9623
 Frc consts  --      0.0263                 0.1162                 0.1736
 IR Inten    --     10.9144                 1.6511                15.7137
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.02   0.01   0.11    -0.03   0.00   0.12
     2   6    -0.01  -0.01   0.03    -0.01   0.02   0.06    -0.08   0.01   0.06
     3   6     0.08   0.03  -0.09     0.00  -0.01   0.01    -0.05  -0.03  -0.03
     4   1     0.07   0.03  -0.08    -0.04  -0.02   0.02    -0.11  -0.04  -0.03
     5   1     0.21   0.05  -0.08     0.06   0.01   0.02     0.04  -0.02  -0.02
     6   1     0.04   0.05  -0.21     0.00  -0.03  -0.04    -0.05  -0.07  -0.10
     7   7     0.01  -0.01   0.17    -0.02   0.03   0.09    -0.08   0.04   0.12
     8   1    -0.13  -0.03   0.01    -0.05   0.02   0.06    -0.14   0.02   0.05
     9   1     0.01   0.18   0.26    -0.04   0.11   0.13    -0.15   0.24   0.21
    10   1     0.05  -0.15   0.34     0.01  -0.03   0.16    -0.01  -0.11   0.28
    11   8    -0.02  -0.02   0.10     0.06   0.05  -0.18     0.00   0.03  -0.13
    12   1    -0.02  -0.03   0.17     0.06   0.09  -0.40     0.00   0.05  -0.31
    13   8    -0.01   0.01  -0.09     0.03  -0.05   0.42    -0.03  -0.04   0.38
    14  29     0.00  -0.05  -0.07     0.02  -0.01   0.02     0.00   0.05  -0.18
    15  17    -0.01   0.09  -0.01    -0.13   0.00   0.00    -0.01  -0.05  -0.07
    16   6     0.01   0.00   0.00     0.03   0.00  -0.12     0.05  -0.02   0.10
    17   6     0.01  -0.01   0.05    -0.01  -0.01  -0.07     0.06  -0.01   0.06
    18   6    -0.09   0.03  -0.06     0.02   0.02  -0.01     0.02  -0.02  -0.01
    19   1    -0.22   0.08  -0.04     0.07   0.02  -0.02    -0.03  -0.04   0.00
    20   1    -0.06   0.02  -0.03    -0.02   0.02   0.00     0.04  -0.02  -0.03
    21   1    -0.06   0.03  -0.20     0.02   0.03   0.04     0.03  -0.02  -0.05
    22   7    -0.01  -0.01   0.20    -0.02  -0.04  -0.12     0.05   0.00   0.10
    23   1     0.13  -0.05   0.02    -0.06  -0.01  -0.06     0.11   0.00   0.04
    24   1    -0.01   0.20   0.31    -0.05  -0.16  -0.18     0.12   0.18   0.19
    25   1    -0.04  -0.18   0.37     0.01   0.06  -0.22    -0.01  -0.14   0.24
    26   8     0.02  -0.01   0.07     0.06  -0.04   0.23     0.05   0.02  -0.13
    27   1     0.02   0.00   0.02     0.09  -0.03   0.16     0.05   0.01  -0.09
    28   8     0.01   0.01  -0.12     0.04   0.05  -0.48     0.05  -0.06   0.32
                     10                     11                     12
                      A                      A                      A
 Frequencies --    188.8635               194.7963               212.5113
 Red. masses --      7.0173                 5.9710                20.6903
 Frc consts  --      0.1475                 0.1335                 0.5505
 IR Inten    --     20.0396                15.8207                67.2287
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.16   0.02  -0.02     0.10   0.12   0.00     0.10  -0.03   0.05
     2   6    -0.20   0.00  -0.01    -0.03   0.10   0.00     0.11  -0.02   0.05
     3   6    -0.21  -0.04  -0.05    -0.09  -0.04  -0.01     0.15   0.02   0.02
     4   1    -0.26  -0.04  -0.07    -0.24  -0.06   0.01     0.14  -0.01   0.08
     5   1    -0.20  -0.07  -0.05    -0.07   0.01  -0.01     0.24   0.09   0.03
     6   1    -0.20  -0.08  -0.05    -0.03  -0.17  -0.05     0.13   0.01  -0.09
     7   7    -0.18   0.00   0.05    -0.07   0.17   0.03     0.09   0.01   0.09
     8   1    -0.25  -0.01  -0.02    -0.04   0.08   0.00     0.08  -0.03   0.05
     9   1    -0.15   0.01   0.05    -0.09   0.23   0.05     0.09   0.05   0.11
    10   1    -0.20  -0.01   0.06    -0.07   0.13   0.08     0.07  -0.02   0.13
    11   8    -0.15  -0.01   0.01     0.20   0.01   0.04     0.08   0.01  -0.01
    12   1    -0.16  -0.04   0.05     0.15  -0.10   0.05     0.09   0.04  -0.05
    13   8    -0.14   0.07  -0.08     0.13   0.21  -0.04     0.08  -0.07   0.10
    14  29    -0.01   0.01   0.09    -0.03  -0.01   0.00     0.00  -0.01   0.22
    15  17     0.00   0.03  -0.09     0.00   0.00   0.02     0.01   0.08  -0.64
    16   6     0.18  -0.02  -0.02     0.04  -0.12  -0.01    -0.10  -0.03   0.05
    17   6     0.18  -0.03  -0.01    -0.09  -0.09  -0.01    -0.12  -0.02   0.06
    18   6     0.17  -0.03  -0.04    -0.15   0.04   0.02    -0.16   0.01   0.02
    19   1     0.15  -0.04  -0.04    -0.10  -0.04   0.02    -0.24   0.05   0.04
    20   1     0.18  -0.02  -0.06    -0.33   0.08  -0.01    -0.15   0.00   0.05
    21   1     0.17  -0.03  -0.05    -0.07   0.20   0.09    -0.14   0.01  -0.07
    22   7     0.15  -0.06   0.04    -0.13  -0.16  -0.06    -0.09   0.01   0.08
    23   1     0.22  -0.03  -0.02    -0.14  -0.06   0.00    -0.09  -0.03   0.05
    24   1     0.11  -0.05   0.05    -0.14  -0.25  -0.10    -0.09   0.02   0.08
    25   1     0.16  -0.06   0.04    -0.13  -0.09  -0.13    -0.07   0.00   0.09
    26   8     0.20  -0.01   0.00     0.14   0.01  -0.02    -0.08   0.01  -0.02
    27   1     0.22  -0.01  -0.02     0.26  -0.02  -0.01    -0.07   0.01  -0.02
    28   8     0.18   0.00  -0.05     0.08  -0.21   0.02    -0.08  -0.07   0.10
                     13                     14                     15
                      A                      A                      A
 Frequencies --    249.0167               253.7915               292.2844
 Red. masses --      1.2419                 1.3982                 2.8582
 Frc consts  --      0.0454                 0.0531                 0.1439
 IR Inten    --      0.0782                 6.2496                31.7470
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.02  -0.03    -0.04  -0.01  -0.01
     2   6     0.00   0.00   0.00    -0.02  -0.01  -0.06    -0.03  -0.02   0.00
     3   6    -0.01  -0.01   0.00     0.01   0.12   0.03    -0.03  -0.02  -0.01
     4   1     0.00   0.00  -0.05    -0.20  -0.06   0.51    -0.11  -0.05   0.07
     5   1    -0.03  -0.06  -0.01     0.21   0.64   0.04     0.03   0.07  -0.01
     6   1    -0.01   0.00   0.03     0.02  -0.14  -0.39    -0.02  -0.09  -0.10
     7   7     0.00   0.00   0.00    -0.01  -0.01  -0.03    -0.02  -0.03   0.00
     8   1    -0.01   0.01   0.00    -0.01  -0.05  -0.05    -0.04  -0.02  -0.01
     9   1    -0.01   0.00   0.00     0.01   0.00  -0.03    -0.02  -0.03   0.00
    10   1     0.00   0.00   0.00    -0.02  -0.02  -0.02    -0.03  -0.01  -0.01
    11   8     0.00   0.01   0.00     0.02  -0.08   0.04    -0.07   0.01   0.00
    12   1     0.00   0.01   0.00     0.01  -0.09  -0.05    -0.05   0.04   0.01
    13   8     0.00   0.01   0.00     0.00  -0.01   0.03    -0.04  -0.01  -0.01
    14  29     0.01   0.00   0.00    -0.01   0.01   0.00     0.10   0.04   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01  -0.02  -0.02     0.01   0.00   0.00     0.00  -0.06  -0.03
    17   6     0.01  -0.01  -0.05     0.01   0.00  -0.01     0.01  -0.03  -0.03
    18   6     0.00   0.09   0.02     0.01   0.01   0.00    -0.08   0.20   0.03
    19   1    -0.21   0.63   0.05    -0.02   0.07   0.00     0.09  -0.05   0.00
    20   1     0.28  -0.08   0.46     0.05  -0.02   0.05    -0.52   0.30  -0.11
    21   1    -0.08  -0.19  -0.41     0.00  -0.03  -0.05     0.10   0.58   0.26
    22   7     0.00  -0.01  -0.03     0.01   0.00   0.00     0.00  -0.04   0.00
    23   1     0.00  -0.04  -0.04     0.01  -0.01  -0.01     0.00  -0.06  -0.03
    24   1    -0.01  -0.01  -0.03     0.01   0.00   0.00     0.00  -0.01   0.01
    25   1     0.01  -0.01  -0.03     0.01   0.00   0.00     0.01  -0.06   0.02
    26   8    -0.01  -0.05   0.03     0.01  -0.01   0.00    -0.06  -0.14   0.01
    27   1    -0.04  -0.06   0.11     0.01  -0.01   0.01    -0.15  -0.13   0.07
    28   8     0.00  -0.01   0.03     0.01   0.00   0.00    -0.02  -0.02   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    296.6904               306.0292               312.0396
 Red. masses --      3.1997                 5.4016                 3.1882
 Frc consts  --      0.1659                 0.2981                 0.1829
 IR Inten    --     22.8244                32.8734                15.8828
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.08  -0.02    -0.07  -0.04  -0.02    -0.03   0.02  -0.02
     2   6     0.02  -0.06   0.00    -0.04  -0.05  -0.01    -0.11   0.03  -0.05
     3   6     0.12   0.13   0.03    -0.01   0.03   0.00    -0.09   0.19   0.02
     4   1     0.53   0.25  -0.21     0.07   0.04   0.00     0.29   0.29  -0.20
     5   1    -0.05  -0.16   0.02    -0.01   0.03   0.00    -0.32  -0.07   0.00
     6   1     0.00   0.51   0.30    -0.04   0.10  -0.01    -0.15   0.50   0.34
     7   7     0.02  -0.06   0.00    -0.02  -0.07   0.01    -0.06  -0.02   0.01
     8   1     0.03  -0.08   0.01    -0.05  -0.05  -0.01    -0.12   0.01  -0.06
     9   1     0.00  -0.04   0.01    -0.03  -0.08   0.00    -0.02   0.00   0.02
    10   1     0.01  -0.06   0.02    -0.06  -0.05  -0.01    -0.06  -0.04   0.03
    11   8     0.00  -0.10  -0.01    -0.10  -0.03  -0.01     0.11  -0.16   0.00
    12   1    -0.01  -0.13   0.00    -0.08  -0.01   0.01     0.03  -0.31  -0.07
    13   8     0.00  -0.06   0.00    -0.06  -0.02  -0.02     0.01   0.11   0.05
    14  29    -0.08   0.10   0.00     0.15   0.09   0.00     0.06  -0.06   0.00
    15  17     0.00   0.00   0.01    -0.01   0.00   0.02     0.00   0.00  -0.02
    16   6     0.05  -0.06  -0.02    -0.05  -0.04   0.03    -0.03   0.03   0.01
    17   6     0.02  -0.06  -0.01    -0.15  -0.05   0.08     0.00   0.03  -0.01
    18   6    -0.03   0.06   0.00    -0.15  -0.19   0.01     0.02   0.01   0.00
    19   1    -0.01   0.02   0.00    -0.35   0.00   0.05     0.04  -0.02   0.00
    20   1    -0.16   0.08   0.00     0.16  -0.27   0.12     0.02   0.01  -0.02
    21   1     0.04   0.18   0.03    -0.25  -0.45  -0.24     0.01   0.00   0.04
    22   7     0.01  -0.06   0.00    -0.09   0.02  -0.02     0.00   0.03   0.00
    23   1     0.03  -0.07  -0.01    -0.18  -0.02   0.09     0.00   0.03   0.00
    24   1     0.02  -0.05   0.01    -0.03  -0.02  -0.04    -0.01   0.04   0.00
    25   1     0.04  -0.06   0.00    -0.09   0.05  -0.05    -0.02   0.02   0.01
    26   8     0.08  -0.04   0.00     0.08   0.17  -0.01    -0.06  -0.01   0.00
    27   1     0.11  -0.05   0.01     0.29   0.13  -0.11    -0.11   0.00   0.02
    28   8     0.05  -0.05  -0.01     0.00  -0.15  -0.06    -0.03   0.03   0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    382.4864               387.0087               504.2637
 Red. masses --      2.4750                 2.6310                 3.1354
 Frc consts  --      0.2133                 0.2322                 0.4697
 IR Inten    --     14.9716                20.5624                 4.2311
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01  -0.06    -0.05   0.01   0.13    -0.08   0.04   0.00
     2   6     0.02   0.00  -0.09    -0.05   0.00   0.19     0.04   0.07  -0.04
     3   6    -0.04   0.00   0.01     0.10   0.00  -0.03    -0.04  -0.05   0.00
     4   1    -0.01   0.00   0.02     0.02   0.00  -0.05    -0.23  -0.06  -0.01
     5   1    -0.18   0.00   0.00     0.39   0.00   0.00    -0.14  -0.07   0.00
     6   1    -0.01   0.01   0.14     0.03   0.00  -0.29     0.10  -0.25   0.11
     7   7     0.01   0.04   0.02    -0.02  -0.09  -0.05     0.18  -0.06   0.03
     8   1     0.01  -0.07  -0.09    -0.03   0.15   0.20     0.05   0.11  -0.04
     9   1     0.02   0.20   0.09    -0.07  -0.41  -0.19     0.27   0.04   0.07
    10   1     0.00  -0.07   0.16     0.01   0.15  -0.33     0.27  -0.15   0.12
    11   8    -0.01   0.01   0.04     0.03  -0.03  -0.09     0.01  -0.08  -0.02
    12   1     0.01   0.08  -0.07    -0.02  -0.18   0.16    -0.06  -0.22  -0.06
    13   8     0.01  -0.06   0.01    -0.02   0.13  -0.03    -0.07   0.09   0.03
    14  29     0.00   0.00   0.00     0.00  -0.01  -0.01    -0.03   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.06   0.01   0.12     0.03   0.01   0.06    -0.08  -0.04   0.01
    17   6     0.04   0.00   0.18     0.02   0.01   0.09     0.04  -0.06   0.05
    18   6    -0.10   0.00  -0.02    -0.05   0.00  -0.01    -0.05   0.04   0.00
    19   1    -0.37  -0.01   0.03    -0.17   0.00   0.02    -0.17   0.06   0.02
    20   1    -0.03   0.00  -0.06    -0.01   0.00  -0.03    -0.22   0.06   0.02
    21   1    -0.05   0.00  -0.26    -0.02   0.00  -0.12     0.08   0.22  -0.14
    22   7     0.02  -0.08  -0.05     0.01  -0.04  -0.03     0.18   0.09  -0.03
    23   1     0.02   0.15   0.18     0.01   0.08   0.09     0.05  -0.11   0.05
    24   1     0.06  -0.39  -0.21     0.03  -0.18  -0.10     0.28  -0.03  -0.09
    25   1    -0.01   0.17  -0.32    -0.01   0.08  -0.15     0.26   0.19  -0.13
    26   8    -0.02  -0.06  -0.05    -0.01  -0.03  -0.03     0.00   0.08   0.02
    27   1    -0.14   0.02  -0.33    -0.08   0.01  -0.16     0.16   0.05  -0.05
    28   8     0.03   0.12  -0.03     0.02   0.06  -0.01    -0.06  -0.09  -0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --    525.9402               534.6857               551.1599
 Red. masses --      3.3922                 4.1861                 3.9382
 Frc consts  --      0.5528                 0.7051                 0.7049
 IR Inten    --      7.9570                56.6405                53.1407
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.02  -0.01    -0.05  -0.05   0.03    -0.01  -0.05   0.04
     2   6     0.08   0.08  -0.03     0.05   0.05   0.05     0.02   0.05   0.04
     3   6     0.02  -0.06   0.02     0.07  -0.01   0.02     0.03   0.02   0.01
     4   1    -0.20  -0.06  -0.03     0.05   0.01  -0.05     0.03   0.03  -0.03
     5   1    -0.07  -0.10   0.01     0.15  -0.06   0.03     0.10  -0.02   0.01
     6   1     0.15  -0.26   0.11     0.07  -0.01  -0.03     0.01   0.03  -0.05
     7   7     0.18   0.03   0.01    -0.05   0.25  -0.06    -0.07   0.22  -0.05
     8   1     0.12   0.13  -0.02     0.12   0.11   0.06     0.06   0.12   0.05
     9   1     0.19   0.19   0.08    -0.21   0.39   0.01    -0.18   0.30  -0.01
    10   1     0.21  -0.09   0.15    -0.05   0.14   0.07    -0.06   0.14   0.04
    11   8    -0.02  -0.13  -0.04    -0.02  -0.11  -0.07     0.00  -0.06  -0.07
    12   1    -0.11  -0.32  -0.01    -0.08  -0.28   0.26    -0.05  -0.25   0.49
    13   8    -0.11   0.07   0.01    -0.07  -0.09  -0.03    -0.04  -0.12  -0.03
    14  29     0.01   0.02   0.00     0.03  -0.01   0.00     0.00  -0.03   0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    16   6     0.09   0.03  -0.01    -0.09   0.03  -0.01     0.04  -0.04   0.03
    17   6    -0.06   0.06  -0.04     0.07  -0.07  -0.03    -0.04   0.07   0.05
    18   6     0.02  -0.04   0.01     0.06   0.02  -0.03    -0.05   0.00   0.02
    19   1     0.13  -0.07  -0.01     0.08   0.08  -0.03    -0.11  -0.04   0.03
    20   1     0.19  -0.06  -0.02    -0.03   0.02   0.05    -0.02   0.02  -0.05
    21   1    -0.11  -0.22   0.14     0.10   0.09  -0.04    -0.04   0.00  -0.02
    22   7    -0.18  -0.05   0.02     0.03  -0.21   0.04     0.05   0.26  -0.05
    23   1    -0.08   0.11  -0.04     0.13  -0.13  -0.04    -0.08   0.12   0.06
    24   1    -0.22   0.09   0.09    -0.09  -0.40  -0.05     0.16   0.36   0.00
    25   1    -0.23  -0.17   0.14     0.06  -0.06  -0.12     0.04   0.18   0.05
    26   8     0.02  -0.10  -0.02    -0.03   0.16   0.04     0.01  -0.12  -0.02
    27   1    -0.16  -0.07   0.05     0.17   0.10   0.11    -0.14  -0.05  -0.19
    28   8     0.08   0.08   0.02    -0.11   0.05   0.02     0.08  -0.12  -0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --    572.6357               611.4099               627.0677
 Red. masses --      1.3121                 2.1563                 1.8491
 Frc consts  --      0.2535                 0.4749                 0.4284
 IR Inten    --    132.6499                49.1953                72.2250
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00   0.02     0.01   0.00   0.03    -0.03   0.01  -0.05
     2   6    -0.02   0.01  -0.04    -0.01   0.04   0.03     0.02  -0.09  -0.04
     3   6    -0.06   0.03  -0.02    -0.04   0.02  -0.01     0.09  -0.05   0.03
     4   1    -0.06   0.01   0.05    -0.07   0.03  -0.03     0.17  -0.05   0.05
     5   1    -0.13   0.08  -0.02    -0.02   0.01  -0.01     0.11  -0.03   0.03
     6   1    -0.04   0.00   0.01    -0.02   0.00  -0.01     0.04   0.03   0.00
     7   7     0.03  -0.06   0.01     0.01   0.03   0.03    -0.05  -0.02  -0.08
     8   1    -0.05   0.05  -0.05    -0.03   0.08   0.03     0.08  -0.15  -0.03
     9   1     0.09  -0.04   0.03     0.07  -0.11  -0.04    -0.23   0.33   0.07
    10   1     0.05  -0.08   0.03    -0.02   0.13  -0.09     0.04  -0.27   0.20
    11   8     0.02   0.05  -0.06     0.03  -0.01   0.00    -0.05   0.02   0.00
    12   1    -0.01  -0.16   0.94     0.02   0.00  -0.16    -0.04   0.02   0.21
    13   8     0.02  -0.03   0.02    -0.01  -0.06  -0.03     0.01   0.12   0.05
    14  29     0.00   0.01   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00  -0.01     0.05   0.01  -0.09     0.01   0.02  -0.05
    17   6     0.00  -0.01  -0.01    -0.04  -0.08   0.00    -0.01   0.01   0.02
    18   6     0.00  -0.01   0.00    -0.13  -0.07   0.06    -0.03  -0.02   0.01
    19   1     0.01   0.00   0.00    -0.19  -0.09   0.07    -0.05  -0.05   0.02
    20   1     0.00  -0.01   0.01    -0.18  -0.05   0.02     0.00   0.00  -0.04
    21   1     0.00  -0.01   0.01    -0.08  -0.01  -0.01    -0.03  -0.02   0.01
    22   7    -0.01  -0.03   0.00     0.06   0.03  -0.05     0.01   0.04   0.05
    23   1     0.00  -0.02  -0.01    -0.11  -0.21   0.02    -0.02  -0.07   0.02
    24   1    -0.01  -0.02   0.01     0.18   0.17   0.02    -0.08  -0.22  -0.08
    25   1     0.00  -0.03   0.00     0.06  -0.08   0.07     0.15   0.25  -0.16
    26   8     0.00   0.01   0.00     0.06   0.00  -0.04     0.00  -0.01  -0.04
    27   1     0.02   0.00   0.05     0.12  -0.16   0.74    -0.04  -0.11   0.57
    28   8    -0.01   0.02   0.01     0.00   0.15   0.04     0.02   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    647.1195               676.0429               700.0750
 Red. masses --      1.9365                 1.6890                 1.6892
 Frc consts  --      0.4778                 0.4548                 0.4878
 IR Inten    --     24.8664                10.4723               236.5388
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.08    -0.02   0.02  -0.09     0.01  -0.01   0.07
     2   6    -0.03   0.06   0.04     0.03  -0.02  -0.04    -0.02   0.00   0.02
     3   6    -0.08   0.05  -0.03     0.04  -0.02   0.01    -0.02   0.01  -0.01
     4   1    -0.13   0.05  -0.04     0.02  -0.02   0.01     0.00   0.01   0.00
     5   1    -0.07   0.03  -0.03    -0.01  -0.02   0.01     0.00   0.02   0.00
     6   1    -0.06   0.00  -0.02     0.06  -0.04   0.05    -0.04   0.03  -0.03
     7   7     0.04  -0.03   0.01     0.00   0.05   0.11     0.00  -0.04  -0.07
     8   1    -0.06   0.17   0.04     0.01  -0.15  -0.04     0.00   0.10   0.02
     9   1     0.04  -0.04   0.00     0.22  -0.41  -0.10    -0.13   0.29   0.08
    10   1     0.15  -0.03   0.00    -0.32   0.40  -0.28     0.19  -0.28   0.20
    11   8     0.04   0.00  -0.01    -0.02  -0.02   0.01     0.01   0.01  -0.01
    12   1     0.04   0.02  -0.21    -0.04  -0.06   0.16     0.02   0.05  -0.09
    13   8     0.00  -0.09  -0.05    -0.01   0.02   0.04     0.01   0.00  -0.03
    14  29     0.00   0.01  -0.01     0.00   0.00  -0.01     0.00   0.01   0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.02  -0.01    -0.02   0.02   0.04    -0.02   0.01   0.08
    17   6     0.01   0.06   0.03     0.03   0.04   0.06     0.04   0.03   0.06
    18   6     0.04   0.02  -0.02     0.04   0.02  -0.02     0.04   0.02  -0.01
    19   1     0.05  -0.02  -0.02    -0.03  -0.02   0.00    -0.05   0.00   0.00
    20   1     0.12   0.03  -0.07     0.07   0.03  -0.06     0.04   0.03  -0.04
    21   1     0.00  -0.04   0.01     0.04   0.01  -0.06     0.06   0.04  -0.08
    22   7    -0.04   0.01   0.11     0.00  -0.03  -0.02     0.01  -0.06  -0.10
    23   1     0.05   0.03   0.02     0.03   0.09   0.06     0.01   0.13   0.06
    24   1    -0.24  -0.45  -0.12     0.06   0.03   0.01     0.20   0.33   0.10
    25   1     0.15   0.39  -0.27    -0.15  -0.08   0.03    -0.28  -0.38   0.22
    26   8    -0.03  -0.01  -0.04    -0.04   0.02  -0.05    -0.05   0.03  -0.05
    27   1    -0.12  -0.08   0.47    -0.10  -0.07   0.49    -0.09  -0.04   0.41
    28   8     0.03  -0.08  -0.02     0.02  -0.07  -0.04     0.01  -0.05  -0.05
                     31                     32                     33
                      A                      A                      A
 Frequencies --    781.4433               792.8771               857.2141
 Red. masses --      3.7466                 4.2501                 2.5412
 Frc consts  --      1.3480                 1.5742                 1.1002
 IR Inten    --     79.1270                 8.4899                26.4884
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03  -0.04     0.01  -0.24   0.29     0.01  -0.02  -0.04
     2   6     0.00   0.01   0.01     0.04  -0.07  -0.12    -0.01   0.01   0.03
     3   6     0.01   0.00   0.01    -0.03   0.01  -0.04    -0.02   0.01   0.00
     4   1    -0.01   0.01  -0.03     0.16  -0.07   0.27    -0.05   0.03  -0.06
     5   1     0.04  -0.03   0.01    -0.33   0.27  -0.07     0.04  -0.03   0.00
     6   1     0.01  -0.01  -0.01    -0.02   0.09   0.16    -0.04   0.01  -0.06
     7   7    -0.01  -0.01  -0.01     0.06   0.10   0.05     0.02   0.01   0.00
     8   1     0.02  -0.04   0.01    -0.12   0.30  -0.13     0.03  -0.03   0.04
     9   1    -0.03   0.00   0.00     0.25  -0.02  -0.01    -0.01  -0.01  -0.01
    10   1     0.03  -0.02   0.00    -0.23   0.18  -0.03     0.06   0.03  -0.02
    11   8     0.02   0.00   0.01    -0.17  -0.04  -0.07    -0.03  -0.01   0.00
    12   1     0.00  -0.04   0.02    -0.01   0.32  -0.12     0.00   0.05   0.03
    13   8    -0.02  -0.02   0.01     0.14   0.14  -0.05     0.03   0.01   0.01
    14  29     0.01  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03  -0.22   0.26     0.00  -0.03   0.03     0.04   0.06   0.20
    17   6    -0.02  -0.02  -0.04    -0.01   0.00  -0.01    -0.05  -0.06  -0.16
    18   6     0.07   0.04  -0.05     0.01   0.00  -0.01    -0.11  -0.07   0.01
    19   1     0.24   0.19  -0.08     0.04   0.03  -0.01     0.27   0.22  -0.06
    20   1    -0.02   0.00   0.14    -0.01   0.00   0.02    -0.30  -0.16   0.40
    21   1     0.08   0.08   0.05     0.01   0.01   0.01    -0.12   0.00   0.28
    22   7    -0.08   0.09   0.03    -0.01   0.02   0.01     0.08  -0.02   0.02
    23   1     0.10   0.32  -0.07     0.01   0.04  -0.01     0.19   0.15  -0.22
    24   1    -0.17   0.01  -0.01    -0.03  -0.02  -0.01    -0.05  -0.03   0.02
    25   1     0.04   0.14  -0.02     0.01   0.05  -0.02     0.30  -0.01   0.02
    26   8     0.14  -0.03  -0.10     0.02  -0.01  -0.01    -0.07   0.05  -0.03
    27   1     0.58  -0.22   0.29     0.09  -0.03   0.03    -0.36   0.10   0.08
    28   8    -0.16   0.10  -0.06    -0.03   0.02   0.00     0.11   0.00  -0.05
                     34                     35                     36
                      A                      A                      A
 Frequencies --    867.8056               978.0726               981.8767
 Red. masses --      3.1240                 2.1308                 2.0611
 Frc consts  --      1.3861                 1.2010                 1.1707
 IR Inten    --     10.4845                22.7645                 2.3165
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.11   0.18     0.02  -0.04  -0.03     0.02  -0.03  -0.02
     2   6     0.02  -0.03  -0.17     0.01   0.13  -0.01     0.00   0.10   0.00
     3   6     0.13  -0.07   0.01     0.11   0.05   0.01     0.08   0.04   0.01
     4   1     0.30  -0.17   0.35    -0.30   0.03  -0.04    -0.25   0.02  -0.03
     5   1    -0.26   0.20  -0.03    -0.15  -0.10  -0.01    -0.12  -0.08  -0.01
     6   1     0.22  -0.06   0.31     0.37  -0.32   0.27     0.30  -0.26   0.22
     7   7    -0.10  -0.04   0.02    -0.11  -0.06   0.01    -0.09  -0.05   0.01
     8   1    -0.21   0.15  -0.20    -0.13   0.21  -0.03    -0.11   0.16  -0.02
     9   1     0.05  -0.04   0.02    -0.08  -0.07   0.01    -0.08  -0.05   0.01
    10   1    -0.29  -0.04   0.03     0.04  -0.08   0.01     0.02  -0.06   0.01
    11   8     0.15   0.07   0.00    -0.05  -0.03  -0.01    -0.04  -0.02   0.00
    12   1    -0.01  -0.25  -0.13     0.01   0.09   0.02     0.01   0.07   0.02
    13   8    -0.15  -0.04  -0.05     0.06   0.00   0.00     0.05   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.02   0.04     0.01   0.02   0.02    -0.02  -0.03  -0.02
    17   6    -0.01  -0.01  -0.04     0.01  -0.11   0.01     0.00   0.13  -0.01
    18   6    -0.03  -0.02   0.00     0.09  -0.04  -0.02    -0.11   0.05   0.02
    19   1     0.07   0.05  -0.02    -0.13   0.08   0.02     0.15  -0.10  -0.03
    20   1    -0.07  -0.04   0.10    -0.22  -0.01   0.04     0.28   0.02  -0.06
    21   1    -0.03   0.00   0.07     0.30   0.25  -0.26    -0.38  -0.31   0.31
    22   7     0.02   0.00   0.01    -0.09   0.05  -0.01     0.11  -0.06   0.00
    23   1     0.05   0.03  -0.05    -0.11  -0.18   0.04     0.14   0.21  -0.05
    24   1    -0.02  -0.03   0.00    -0.06   0.06   0.00     0.07  -0.06   0.01
    25   1     0.06   0.02  -0.01     0.03   0.06  -0.01    -0.03  -0.08   0.01
    26   8    -0.02   0.01  -0.01    -0.02   0.02   0.00     0.02  -0.02   0.00
    27   1    -0.09   0.03   0.02    -0.13   0.05   0.01     0.16  -0.06  -0.01
    28   8     0.03   0.00  -0.01     0.04   0.01   0.00    -0.05  -0.01   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1074.0862              1081.2550              1110.0200
 Red. masses --      1.4491                 1.5253                 1.4912
 Frc consts  --      0.9850                 1.0506                 1.0825
 IR Inten    --      5.6956                 3.7163               204.1310
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.06     0.01   0.01  -0.06     0.01   0.00  -0.01
     2   6     0.07  -0.01  -0.06    -0.07   0.01   0.06    -0.05   0.08  -0.05
     3   6    -0.03   0.06   0.04     0.03  -0.06  -0.04     0.01  -0.07   0.07
     4   1    -0.24   0.14  -0.27     0.22  -0.13   0.24     0.25  -0.03   0.00
     5   1     0.21  -0.20   0.06    -0.18   0.18  -0.06     0.28  -0.02   0.09
     6   1    -0.01  -0.09  -0.16     0.01   0.08   0.14    -0.16   0.14  -0.14
     7   7    -0.04  -0.03   0.01     0.04   0.02  -0.01    -0.06   0.00   0.00
     8   1     0.37  -0.12  -0.01    -0.34   0.13   0.01     0.08   0.19  -0.03
     9   1     0.12   0.04   0.04    -0.11  -0.01  -0.03     0.51  -0.08  -0.02
    10   1    -0.30  -0.06   0.06     0.24   0.05  -0.05     0.22  -0.10   0.09
    11   8     0.01   0.01  -0.01    -0.01  -0.01   0.01    -0.01  -0.01   0.00
    12   1     0.00  -0.01  -0.02     0.00   0.02   0.02     0.01   0.04   0.01
    13   8    -0.01   0.01  -0.01     0.01  -0.01   0.01     0.02  -0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.01  -0.06    -0.01   0.01  -0.07     0.01   0.00   0.00
    17   6     0.06   0.01   0.05     0.08   0.01   0.06    -0.04  -0.06   0.04
    18   6    -0.03  -0.05  -0.03    -0.04  -0.06  -0.04     0.00   0.06  -0.05
    19   1     0.18   0.17  -0.07     0.21   0.19  -0.08     0.22   0.01  -0.09
    20   1    -0.19  -0.12   0.25    -0.21  -0.13   0.29     0.20   0.02  -0.02
    21   1     0.01   0.07   0.13     0.01   0.08   0.15    -0.12  -0.10   0.12
    22   7    -0.04   0.03   0.00    -0.05   0.03  -0.01    -0.04  -0.01   0.00
    23   1     0.34   0.11  -0.02     0.39   0.15  -0.01     0.05  -0.14   0.02
    24   1     0.11  -0.03  -0.04     0.12  -0.01  -0.04     0.41   0.06   0.01
    25   1    -0.27   0.06  -0.05    -0.27   0.05  -0.05     0.17   0.08  -0.07
    26   8     0.01  -0.01   0.01     0.01  -0.01   0.01    -0.01   0.01   0.00
    27   1     0.03  -0.01   0.01     0.05  -0.02   0.01    -0.05   0.02   0.01
    28   8    -0.01  -0.01   0.01    -0.01  -0.01   0.01     0.01   0.01   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1131.8352              1182.1056              1192.4219
 Red. masses --      1.6357                 2.6566                 2.6741
 Frc consts  --      1.2346                 2.1872                 2.2402
 IR Inten    --      2.7668               284.2810                34.1180
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.00   0.01   0.00     0.00   0.04  -0.03
     2   6     0.05  -0.08   0.05     0.11   0.00   0.03     0.26   0.06   0.08
     3   6    -0.01   0.06  -0.06    -0.03   0.00  -0.05    -0.09  -0.04  -0.11
     4   1    -0.20   0.02   0.01     0.04  -0.02   0.05     0.24  -0.09   0.17
     5   1    -0.25   0.02  -0.09    -0.15   0.12  -0.07    -0.27   0.35  -0.14
     6   1     0.13  -0.11   0.12    -0.04   0.05   0.02    -0.19   0.22   0.01
     7   7     0.04   0.01   0.00    -0.05  -0.01   0.01    -0.14  -0.04   0.03
     8   1    -0.05  -0.19   0.03     0.16  -0.06   0.04     0.45   0.08   0.11
     9   1    -0.37   0.05   0.01    -0.04  -0.09  -0.02     0.02  -0.18  -0.01
    10   1    -0.13   0.07  -0.07     0.15  -0.02   0.01     0.24  -0.10   0.06
    11   8     0.01   0.01   0.00    -0.01  -0.01   0.00    -0.03  -0.03  -0.01
    12   1    -0.01  -0.04  -0.01    -0.02  -0.04  -0.01    -0.05  -0.08  -0.01
    13   8    -0.02   0.01   0.00    -0.01   0.01   0.00    -0.01   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.00   0.01     0.01  -0.03   0.03    -0.01   0.02  -0.02
    17   6    -0.08  -0.09   0.07     0.24  -0.06  -0.08    -0.09   0.04   0.03
    18   6     0.01   0.08  -0.09    -0.08   0.04   0.11     0.03  -0.03  -0.04
    19   1     0.33   0.04  -0.15    -0.22  -0.32   0.14     0.07   0.14  -0.05
    20   1     0.25   0.02  -0.01     0.22   0.07  -0.16    -0.12  -0.04   0.08
    21   1    -0.14  -0.12   0.15    -0.21  -0.21   0.03     0.10   0.10  -0.02
    22   7    -0.03   0.00   0.00    -0.15   0.03  -0.03     0.06  -0.02   0.01
    23   1     0.03  -0.24   0.04     0.39  -0.06  -0.11    -0.16   0.09   0.05
    24   1     0.48   0.05   0.00     0.06   0.21   0.04    -0.04  -0.06   0.00
    25   1     0.12   0.09  -0.08     0.34   0.11  -0.06    -0.07  -0.06   0.03
    26   8     0.00   0.01   0.00    -0.07   0.04   0.00     0.03  -0.02   0.00
    27   1    -0.09   0.03   0.01     0.22  -0.03  -0.01    -0.08   0.01   0.00
    28   8     0.02   0.01   0.00     0.02  -0.01  -0.01    -0.01   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1240.9630              1252.5111              1264.6247
 Red. masses --      1.2810                 1.3168                 1.7647
 Frc consts  --      1.1623                 1.2171                 1.6628
 IR Inten    --     48.0425               239.9853               177.0970
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.04    -0.02  -0.04  -0.02     0.00   0.00  -0.01
     2   6    -0.01  -0.06  -0.02     0.00  -0.02   0.02     0.00   0.00   0.01
     3   6     0.01   0.04   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     4   1    -0.11   0.04  -0.05    -0.07  -0.01   0.01     0.01   0.00   0.01
     5   1    -0.03  -0.09   0.00    -0.07   0.00  -0.02     0.00   0.01   0.00
     6   1     0.10  -0.12   0.02     0.01   0.02   0.03     0.00   0.01   0.00
     7   7    -0.03   0.05   0.00    -0.01   0.01   0.00     0.01  -0.01   0.00
     8   1    -0.08  -0.37  -0.04     0.06   0.02   0.03     0.01   0.05   0.01
     9   1     0.13  -0.16  -0.08     0.09  -0.01  -0.01    -0.01   0.03   0.01
    10   1     0.54   0.01   0.01     0.02  -0.01   0.02    -0.09   0.00   0.00
    11   8     0.00   0.03   0.00     0.07  -0.05  -0.01    -0.01   0.00   0.00
    12   1    -0.10  -0.18  -0.05     0.48   0.79   0.22    -0.04  -0.06  -0.02
    13   8     0.00   0.00  -0.01    -0.10   0.02   0.00     0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.02  -0.03     0.00   0.01  -0.01    -0.04   0.05   0.03
    17   6    -0.01   0.05   0.02     0.00   0.02   0.00     0.03   0.01  -0.04
    18   6     0.01  -0.03   0.00     0.00  -0.01   0.00     0.00   0.00   0.04
    19   1    -0.03   0.08   0.00    -0.02   0.02   0.01    -0.13  -0.09   0.07
    20   1    -0.10  -0.03   0.06    -0.03  -0.01   0.01     0.00   0.03  -0.06
    21   1     0.09   0.10  -0.02     0.03   0.03  -0.01     0.00  -0.02  -0.05
    22   7    -0.03  -0.05   0.00    -0.01  -0.02   0.00    -0.03  -0.01   0.00
    23   1    -0.07   0.30   0.03    -0.01   0.09   0.00     0.23  -0.10  -0.09
    24   1     0.12   0.14   0.08     0.06   0.05   0.03     0.18   0.03   0.01
    25   1     0.46   0.00  -0.01     0.16   0.01  -0.01     0.03   0.05  -0.05
    26   8     0.02  -0.01   0.00     0.01   0.00   0.00     0.17  -0.02  -0.01
    27   1     0.00  -0.01   0.01    -0.03   0.01   0.00    -0.85   0.22   0.04
    28   8    -0.02  -0.01   0.00    -0.01   0.00   0.00    -0.11  -0.03  -0.01
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1270.2796              1305.2949              1323.8240
 Red. masses --      1.2060                 1.4792                 1.4082
 Frc consts  --      1.1466                 1.4849                 1.4540
 IR Inten    --     43.4225                31.0164                36.8181
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02   0.02    -0.01  -0.02  -0.04     0.01   0.01   0.02
     2   6     0.00  -0.04  -0.01    -0.07  -0.08   0.09     0.04   0.04  -0.04
     3   6     0.01   0.03  -0.01     0.03   0.03  -0.06    -0.02  -0.02   0.03
     4   1    -0.06   0.02  -0.01    -0.10  -0.03   0.11     0.05   0.02  -0.06
     5   1    -0.05  -0.04  -0.02    -0.20   0.03  -0.08     0.09  -0.01   0.04
     6   1     0.07  -0.07   0.03     0.14  -0.07   0.17    -0.07   0.03  -0.08
     7   7    -0.04   0.04   0.00    -0.02   0.03  -0.04     0.00  -0.01   0.02
     8   1    -0.02  -0.28  -0.02     0.29   0.16   0.17    -0.20  -0.13  -0.09
     9   1     0.20  -0.16  -0.08     0.59   0.10   0.00    -0.30  -0.05  -0.01
    10   1     0.50  -0.03   0.04    -0.21  -0.13   0.14     0.14   0.06  -0.07
    11   8     0.02   0.01   0.00     0.01   0.03   0.01    -0.01  -0.02  -0.01
    12   1     0.04   0.06   0.02    -0.08  -0.15  -0.04     0.04   0.07   0.02
    13   8    -0.02   0.01   0.00     0.01   0.00   0.01    -0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.01   0.03     0.00   0.00   0.01     0.00   0.01   0.02
    17   6     0.01  -0.04  -0.02    -0.04   0.04  -0.05    -0.09   0.06  -0.07
    18   6    -0.01   0.03   0.00     0.02  -0.02   0.03     0.04  -0.02   0.06
    19   1     0.03  -0.07  -0.01    -0.12  -0.01   0.06    -0.19  -0.02   0.10
    20   1     0.07   0.02  -0.03    -0.07   0.03  -0.06    -0.10   0.05  -0.13
    21   1    -0.08  -0.08   0.03     0.08   0.03  -0.11     0.13   0.05  -0.18
    22   7     0.04   0.05   0.00     0.00  -0.02   0.03    -0.01  -0.02   0.04
    23   1     0.07  -0.33  -0.03     0.14  -0.02  -0.10     0.36  -0.08  -0.19
    24   1    -0.20  -0.18  -0.09     0.31  -0.05  -0.01     0.55  -0.08  -0.02
    25   1    -0.56  -0.04   0.04    -0.12   0.07  -0.07    -0.24   0.11  -0.11
    26   8     0.01   0.01   0.00    -0.02  -0.01   0.00    -0.02  -0.02  -0.01
    27   1    -0.11   0.03   0.00     0.16  -0.05  -0.02     0.22  -0.07  -0.02
    28   8     0.00   0.01   0.00     0.01   0.00   0.00     0.02   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1377.1537              1378.0451              1437.5912
 Red. masses --      1.5261                 1.5655                 1.5673
 Frc consts  --      1.7053                 1.7516                 1.9085
 IR Inten    --      0.6025                68.7356               165.4434
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.03    -0.03  -0.05  -0.07    -0.06  -0.12  -0.04
     2   6    -0.06   0.05   0.00     0.11  -0.10   0.01    -0.07   0.00  -0.06
     3   6     0.02  -0.01  -0.03    -0.03   0.03   0.05     0.02  -0.01   0.00
     4   1     0.03  -0.05   0.08    -0.07   0.10  -0.16     0.01  -0.02   0.02
     5   1    -0.02   0.04  -0.03     0.02  -0.09   0.05    -0.06  -0.01  -0.01
     6   1     0.03   0.02   0.09    -0.06  -0.05  -0.18     0.00   0.01  -0.03
     7   7     0.01  -0.01   0.00    -0.03   0.02   0.00     0.01   0.00   0.06
     8   1     0.28  -0.28   0.05    -0.49   0.62  -0.08     0.59   0.37   0.06
     9   1    -0.02   0.03   0.02     0.09  -0.07  -0.04    -0.40  -0.07   0.03
    10   1    -0.04   0.02  -0.02     0.08  -0.04   0.05     0.28   0.15  -0.11
    11   8    -0.01  -0.02  -0.01     0.03   0.04   0.02     0.05   0.07   0.02
    12   1     0.01   0.04   0.01    -0.03  -0.10  -0.02    -0.03  -0.11  -0.03
    13   8     0.01  -0.01  -0.01    -0.02   0.01   0.01    -0.01   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.02  -0.04  -0.06     0.01  -0.02  -0.03    -0.02   0.03   0.01
    17   6    -0.10  -0.12   0.03    -0.05  -0.06   0.02    -0.03   0.02   0.03
    18   6     0.03   0.04   0.04     0.02   0.02   0.02     0.01   0.00   0.00
    19   1    -0.02  -0.10   0.05    -0.01  -0.05   0.02    -0.03   0.03   0.01
    20   1     0.10   0.09  -0.15     0.05   0.04  -0.08    -0.01   0.00  -0.01
    21   1     0.02  -0.05  -0.15     0.01  -0.03  -0.07     0.01   0.01   0.03
    22   7     0.02   0.02  -0.01     0.01   0.01  -0.01     0.00   0.00  -0.03
    23   1     0.48   0.61  -0.12     0.24   0.30  -0.06     0.25  -0.24  -0.04
    24   1    -0.21  -0.04  -0.03    -0.11  -0.03  -0.02    -0.13   0.03   0.00
    25   1     0.01  -0.07   0.08    -0.01  -0.04   0.04     0.11  -0.05   0.03
    26   8    -0.01   0.03   0.01    -0.01   0.01   0.01     0.01  -0.02   0.00
    27   1    -0.15   0.05   0.03    -0.07   0.03   0.01     0.09  -0.04  -0.01
    28   8     0.01   0.01   0.01     0.01   0.01   0.01     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1451.4402              1476.7942              1483.5260
 Red. masses --      1.3720                 1.2539                 1.3958
 Frc consts  --      1.7029                 1.6112                 1.8099
 IR Inten    --     76.0665                 9.4374                88.9847
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.05   0.01     0.00   0.00   0.00     0.05   0.09   0.01
     2   6     0.02  -0.01   0.02     0.00   0.00   0.00    -0.01  -0.07  -0.02
     3   6    -0.01   0.01   0.00     0.00   0.00   0.00    -0.09   0.08  -0.04
     4   1     0.00   0.01   0.00     0.01   0.00   0.01     0.41  -0.02   0.35
     5   1     0.03  -0.01   0.00     0.01  -0.01   0.00     0.35  -0.41   0.01
     6   1     0.01  -0.02   0.02     0.00  -0.01   0.00     0.23  -0.41   0.14
     7   7     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.01   0.02
     8   1    -0.20  -0.10  -0.01     0.00   0.00   0.00     0.16   0.28   0.02
     9   1     0.18   0.03  -0.01     0.01   0.00   0.00    -0.11  -0.04   0.00
    10   1    -0.13  -0.06   0.05     0.00   0.00   0.00     0.10   0.04  -0.02
    11   8    -0.02  -0.03  -0.01     0.00   0.00   0.00    -0.03  -0.04  -0.01
    12   1     0.01   0.05   0.01     0.00   0.00   0.00     0.04   0.10   0.02
    13   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03   0.07   0.03     0.02  -0.04   0.00     0.00   0.00   0.00
    17   6    -0.07   0.04   0.07     0.00   0.03   0.00     0.00   0.00   0.00
    18   6     0.02   0.00  -0.01    -0.11  -0.07   0.06     0.00   0.00   0.00
    19   1    -0.09   0.07   0.01     0.44   0.26  -0.06    -0.01  -0.01   0.00
    20   1    -0.01   0.01  -0.02     0.48  -0.02  -0.33    -0.01   0.00   0.01
    21   1     0.01   0.01   0.10     0.27   0.45  -0.26    -0.01  -0.01   0.00
    22   7     0.00  -0.01  -0.06     0.00   0.00  -0.01     0.00   0.00   0.00
    23   1     0.53  -0.46  -0.07     0.06  -0.12  -0.01    -0.02   0.02   0.00
    24   1    -0.40   0.08  -0.01    -0.05   0.00   0.00     0.03   0.00   0.00
    25   1     0.32  -0.13   0.09     0.02  -0.02   0.01    -0.02   0.01  -0.01
    26   8     0.02  -0.04  -0.01    -0.01   0.01   0.00     0.00   0.00   0.00
    27   1     0.19  -0.07  -0.02    -0.07   0.03   0.00    -0.01   0.00   0.00
    28   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1505.6441              1528.4641              1545.7567
 Red. masses --      1.8058                 1.6471                 1.0489
 Frc consts  --      2.4120                 2.2671                 1.4766
 IR Inten    --    125.8339                57.8828                18.6196
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.17   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.09   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.23   0.02  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.60  -0.13  -0.02    -0.01  -0.01   0.00     0.00   0.00   0.00
     6   1    -0.15   0.12  -0.52     0.00   0.00  -0.01     0.00   0.00   0.00
     7   7     0.00   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.23   0.31   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.08  -0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.13   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.06  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01  -0.01   0.00    -0.09   0.18   0.03    -0.01   0.01   0.00
    17   6     0.00   0.00   0.00     0.01  -0.06  -0.01     0.03  -0.01   0.01
    18   6     0.00   0.00   0.00    -0.04   0.04   0.03     0.02  -0.02   0.04
    19   1    -0.01   0.00   0.00     0.50  -0.43  -0.07     0.25   0.47  -0.03
    20   1    -0.01   0.00   0.00    -0.04  -0.02   0.20    -0.43   0.21  -0.51
    21   1     0.00   0.00   0.00     0.02  -0.07  -0.58    -0.19  -0.41  -0.13
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01   0.00   0.00    -0.09   0.15   0.02    -0.06  -0.01   0.04
    24   1     0.01   0.00   0.00     0.00  -0.04  -0.02    -0.01   0.00   0.00
    25   1    -0.01   0.00   0.00    -0.02  -0.02   0.03     0.02  -0.01   0.01
    26   8     0.00   0.00   0.00     0.04  -0.07  -0.01     0.00   0.00   0.00
    27   1    -0.01   0.00   0.00     0.28  -0.12  -0.03     0.01  -0.01   0.00
    28   8     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1551.8234              1561.6741              1567.0938
 Red. masses --      1.1202                 1.1109                 1.5871
 Frc consts  --      1.5894                 1.5962                 2.2964
 IR Inten    --     70.1259                33.3706               127.8900
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.05   0.01    -0.02  -0.05  -0.01     0.00   0.01   0.00
     2   6    -0.03  -0.06  -0.01     0.00   0.06   0.03     0.00  -0.01   0.00
     3   6    -0.02  -0.03   0.02    -0.01   0.02   0.03     0.00   0.00   0.00
     4   1     0.13   0.18  -0.58     0.55   0.10  -0.11    -0.04   0.00   0.00
     5   1     0.12   0.63   0.02    -0.42  -0.02  -0.02     0.03   0.01   0.00
     6   1     0.17  -0.25   0.24     0.11  -0.47  -0.46     0.00   0.03   0.03
     7   7     0.00   0.01   0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
     8   1     0.11   0.13   0.03    -0.03  -0.17   0.02     0.01   0.02   0.00
     9   1    -0.04  -0.02  -0.01     0.05   0.03   0.00    -0.01  -0.01   0.00
    10   1     0.06   0.01   0.00    -0.10  -0.02   0.01     0.02   0.00   0.00
    11   8    -0.02  -0.02   0.00     0.01   0.02   0.00     0.00   0.00   0.00
    12   1     0.02   0.04   0.02     0.02   0.01   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.09   0.15   0.02
    17   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.02  -0.11  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    19   1     0.01  -0.01   0.00    -0.02   0.02   0.00    -0.35   0.38   0.06
    20   1    -0.01   0.00   0.01     0.02   0.00  -0.02     0.37   0.02  -0.30
    21   1     0.00   0.00  -0.01     0.00   0.01   0.03     0.03   0.21   0.48
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    23   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.13   0.29   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.06  -0.02
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13   0.01   0.01
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.05  -0.01
    27   1     0.00   0.00   0.00     0.01   0.00   0.00     0.20  -0.09  -0.02
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1707.5760              1713.7665              1789.6041
 Red. masses --      1.0987                 1.0971                 9.0276
 Frc consts  --      1.8875                 1.8985                17.0347
 IR Inten    --     65.9404               143.9482              1237.1771
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00   0.00     0.01   0.00   0.00     0.21  -0.08  -0.02
     2   6     0.01  -0.01   0.00     0.01  -0.01   0.00    -0.02   0.02   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01  -0.01     0.00   0.01  -0.01     0.00   0.00   0.01
     5   1    -0.02   0.00   0.00    -0.01   0.00   0.00     0.01  -0.01   0.00
     6   1     0.00  -0.01  -0.01     0.00   0.00  -0.01     0.00   0.01   0.00
     7   7    -0.03  -0.05   0.01    -0.02  -0.04   0.01     0.00   0.00   0.00
     8   1    -0.03  -0.01   0.00    -0.02   0.00   0.00     0.00  -0.01   0.00
     9   1     0.18   0.49   0.23     0.15   0.37   0.18    -0.03  -0.05  -0.03
    10   1     0.15   0.33  -0.42     0.12   0.25  -0.32    -0.04  -0.05   0.06
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    12   1    -0.01  -0.01   0.00     0.00  -0.01   0.00    -0.08  -0.16  -0.04
    13   8    -0.01   0.01   0.00    -0.01   0.00   0.00    -0.12   0.05   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.02   0.00   0.00    -0.03   0.00   0.00     0.60   0.26   0.05
    17   6     0.01   0.01   0.00    -0.01  -0.01   0.00    -0.04  -0.08  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    19   1    -0.01   0.00   0.00     0.02   0.00   0.00     0.02   0.03  -0.01
    20   1    -0.01  -0.01   0.01     0.01   0.01  -0.01     0.03   0.00  -0.04
    21   1     0.00   0.00   0.01     0.00   0.00  -0.01     0.00   0.00   0.01
    22   7    -0.02   0.04  -0.01     0.03  -0.05   0.01     0.01  -0.01   0.01
    23   1    -0.02   0.00   0.00     0.03   0.00   0.00    -0.01   0.00   0.00
    24   1     0.14  -0.36  -0.20    -0.20   0.46   0.25    -0.10   0.19   0.10
    25   1     0.13  -0.26   0.31    -0.17   0.34  -0.40    -0.16   0.17  -0.18
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.00   0.00
    27   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.36  -0.11  -0.02
    28   8    -0.01  -0.01   0.00     0.02   0.01   0.00    -0.35  -0.15  -0.03
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1816.2323              3146.7982              3151.3725
 Red. masses --      8.7961                 1.0377                 1.0382
 Frc consts  --     17.0956                 6.0540                 6.0746
 IR Inten    --    261.5824                11.5097                12.8005
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.61  -0.23  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04   0.07   0.01     0.00   0.00   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.04   0.01  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.03     0.03  -0.43  -0.14     0.00   0.00   0.00
     5   1     0.01  -0.01   0.00    -0.07   0.01   0.59     0.00   0.00   0.00
     6   1    -0.01   0.03   0.00     0.56   0.31  -0.17     0.00   0.00   0.00
     7   7     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01  -0.02   0.00     0.01   0.00  -0.05     0.00   0.00   0.00
     9   1    -0.06  -0.14  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.14  -0.12   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.06   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.23  -0.41  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.35   0.14   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.21  -0.08  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.01   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02  -0.04
    19   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.14   0.02   0.70
    20   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.06  -0.49  -0.16
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.39   0.23  -0.08
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.11
    24   1     0.03  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.06  -0.04   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.03   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.12   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.12   0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3165.5019              3170.4991              3222.4103
 Red. masses --      1.0847                 1.0837                 1.1032
 Frc consts  --      6.4041                 6.4180                 6.7492
 IR Inten    --      5.3661                 7.5221                17.4286
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00  -0.08     0.00   0.00   0.00     0.00   0.00   0.01
     3   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.05  -0.06   0.05
     4   1     0.00  -0.05  -0.01     0.00   0.00   0.00    -0.04   0.34   0.12
     5   1     0.01   0.00  -0.06     0.00   0.00   0.00     0.05  -0.02  -0.55
     6   1     0.09   0.05  -0.02     0.00   0.00   0.00     0.63   0.34  -0.18
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.17  -0.02   0.97     0.00   0.00   0.01     0.01   0.00  -0.09
     9   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.02   0.00  -0.08     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    20   1     0.00   0.00   0.00    -0.01  -0.12  -0.04     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.09   0.06  -0.02     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00  -0.01     0.23   0.02   0.95     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3232.8048              3241.7948              3250.8335
 Red. masses --      1.1032                 1.1042                 1.1041
 Frc consts  --      6.7931                 6.8372                 6.8745
 IR Inten    --     14.6065                 7.4186                 8.8101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.07  -0.07     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.06   0.77   0.25     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.06   0.00   0.56     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.04   0.01  -0.02     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.00   0.07     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.04  -0.04  -0.07     0.00   0.00   0.00    -0.05   0.08  -0.01
    19   1     0.13   0.01   0.66     0.00   0.00   0.00     0.02   0.01   0.14
    20   1     0.08   0.62   0.18     0.00   0.00   0.00    -0.08  -0.51  -0.16
    21   1     0.26  -0.17   0.04     0.00   0.00   0.00     0.70  -0.41   0.14
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.02   0.00   0.11     0.00   0.00   0.00     0.00   0.00   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3603.7834              3612.8323              3687.2788
 Red. masses --      1.0552                 1.0549                 1.0911
 Frc consts  --      8.0739                 8.1126                 8.7404
 IR Inten    --     14.6724                79.9916                15.4560
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.05  -0.03     0.00   0.02  -0.01     0.00  -0.03  -0.07
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
     9   1    -0.02  -0.31   0.74    -0.01  -0.12   0.29     0.00  -0.18   0.40
    10   1    -0.03  -0.34  -0.32    -0.01  -0.14  -0.13     0.03   0.58   0.51
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00  -0.02   0.01    -0.01   0.05  -0.03     0.00   0.01   0.03
    23   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    24   1    -0.01   0.13  -0.28     0.03  -0.34   0.72    -0.01   0.11  -0.20
    25   1    -0.01   0.13   0.14     0.03  -0.33  -0.35     0.02  -0.28  -0.27
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3692.8947              3881.1959              3939.3439
 Red. masses --      1.0910                 1.0655                 1.0670
 Frc consts  --      8.7663                 9.4563                 9.7554
 IR Inten    --    148.5830               263.6436               251.7741
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00  -0.10   0.20     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.02   0.30   0.26     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.03   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.90  -0.42  -0.06
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00  -0.03  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01  -0.21   0.40     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.04   0.55   0.52     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.01   0.06   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.23  -0.96  -0.17     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  1936.474246144.292956254.16639
           X            1.00000  -0.00255  -0.00020
           Y            0.00246   0.98193  -0.18924
           Z            0.00068   0.18923   0.98193
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.04473     0.01410     0.01385
 Rotational constants (GHZ):           0.93197     0.29373     0.28857
 Zero-point vibrational energy     612533.6 (Joules/Mol)
                                  146.39905 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     40.42    60.65    73.00    91.43   129.80
          (Kelvin)            137.50   158.32   201.42   260.87   271.73
                              280.27   305.76   358.28   365.15   420.53
                              426.87   440.31   448.95   550.31   556.82
                              725.52   756.71   769.29   793.00   823.89
                              879.68   902.21   931.06   972.67  1007.25
                             1124.32  1140.77  1233.34  1248.58  1407.23
                             1412.70  1545.37  1555.68  1597.07  1628.46
                             1700.78  1715.63  1785.47  1802.08  1819.51
                             1827.65  1878.03  1904.69  1981.41  1982.70
                             2068.37  2088.30  2124.77  2134.46  2166.28
                             2199.12  2224.00  2232.72  2246.90  2254.70
                             2456.82  2465.72  2574.84  2613.15  4527.54
                             4534.12  4554.45  4561.64  4636.32  4651.28
                             4664.21  4677.22  5185.03  5198.05  5305.17
                             5313.25  5584.17  5667.83
 
 Zero-point correction=                           0.233302 (Hartree/Particle)
 Thermal correction to Energy=                    0.250261
 Thermal correction to Enthalpy=                  0.251205
 Thermal correction to Gibbs Free Energy=         0.186324
 Sum of electronic and zero-point Energies=          -2747.356843
 Sum of electronic and thermal Energies=             -2747.339884
 Sum of electronic and thermal Enthalpies=           -2747.338940
 Sum of electronic and thermal Free Energies=        -2747.403821
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  157.041             59.535            136.554
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.676
 Vibrational            155.264             53.573             59.757
 Vibration     1          0.593              1.984              5.960
 Vibration     2          0.595              1.980              5.155
 Vibration     3          0.595              1.977              4.788
 Vibration     4          0.597              1.972              4.344
 Vibration     5          0.602              1.956              3.655
 Vibration     6          0.603              1.952              3.543
 Vibration     7          0.606              1.941              3.268
 Vibration     8          0.615              1.913              2.804
 Vibration     9          0.630              1.865              2.315
 Vibration    10          0.633              1.855              2.239
 Vibration    11          0.635              1.847              2.182
 Vibration    12          0.644              1.822              2.022
 Vibration    13          0.662              1.764              1.738
 Vibration    14          0.665              1.756              1.704
 Vibration    15          0.688              1.688              1.461
 Vibration    16          0.690              1.680              1.436
 Vibration    17          0.696              1.662              1.384
 Vibration    18          0.700              1.651              1.351
 Vibration    19          0.752              1.508              1.029
 Vibration    20          0.755              1.498              1.012
 Vibration    21          0.860              1.241              0.648
 Vibration    22          0.881              1.193              0.596
 Vibration    23          0.890              1.173              0.577
 Vibration    24          0.906              1.137              0.542
 Vibration    25          0.929              1.090              0.499
 Vibration    26          0.971              1.008              0.430
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.198263D-85        -85.702759       -197.337896
 Total V=0       0.405845D+22         21.608360         49.755088
 Vib (Bot)       0.178129-100       -100.749266       -231.983759
 Vib (Bot)    1  0.737077D+01          0.867513          1.997522
 Vib (Bot)    2  0.490734D+01          0.690846          1.590732
 Vib (Bot)    3  0.407390D+01          0.610010          1.404600
 Vib (Bot)    4  0.324821D+01          0.511644          1.178103
 Vib (Bot)    5  0.227896D+01          0.357736          0.823718
 Vib (Bot)    6  0.214927D+01          0.332290          0.765127
 Vib (Bot)    7  0.186124D+01          0.269801          0.621241
 Vib (Bot)    8  0.145245D+01          0.162100          0.373249
 Vib (Bot)    9  0.110726D+01          0.044248          0.101886
 Vib (Bot)   10  0.106015D+01          0.025366          0.058406
 Vib (Bot)   11  0.102562D+01          0.010987          0.025299
 Vib (Bot)   12  0.933670D+00         -0.029807         -0.068632
 Vib (Bot)   13  0.784134D+00         -0.105610         -0.243175
 Vib (Bot)   14  0.767634D+00         -0.114846         -0.264443
 Vib (Bot)   15  0.653454D+00         -0.184785         -0.425483
 Vib (Bot)   16  0.642183D+00         -0.192341         -0.442882
 Vib (Bot)   17  0.619309D+00         -0.208093         -0.479152
 Vib (Bot)   18  0.605271D+00         -0.218050         -0.502079
 Vib (Bot)   19  0.471888D+00         -0.326161         -0.751014
 Vib (Bot)   20  0.464885D+00         -0.332655         -0.765965
 Vib (Bot)   21  0.324692D+00         -0.488529         -1.124880
 Vib (Bot)   22  0.305230D+00         -0.515372         -1.186688
 Vib (Bot)   23  0.297801D+00         -0.526074         -1.211329
 Vib (Bot)   24  0.284414D+00         -0.546049         -1.257323
 Vib (Bot)   25  0.268067D+00         -0.571757         -1.316520
 Vib (Bot)   26  0.241352D+00         -0.617349         -1.421500
 Vib (V=0)       0.364631D+07          6.561853         15.109225
 Vib (V=0)    1  0.788770D+01          0.896951          2.065305
 Vib (V=0)    2  0.543275D+01          0.735019          1.692445
 Vib (V=0)    3  0.460447D+01          0.663179          1.527027
 Vib (V=0)    4  0.378646D+01          0.578234          1.331432
 Vib (V=0)    5  0.283316D+01          0.452271          1.041393
 Vib (V=0)    6  0.270666D+01          0.432434          0.995715
 Vib (V=0)    7  0.242723D+01          0.385110          0.886749
 Vib (V=0)    8  0.203610D+01          0.308799          0.711036
 Vib (V=0)    9  0.171491D+01          0.234243          0.539363
 Vib (V=0)   10  0.167214D+01          0.223272          0.514103
 Vib (V=0)   11  0.164101D+01          0.215111          0.495311
 Vib (V=0)   12  0.155912D+01          0.192880          0.444123
 Vib (V=0)   13  0.142998D+01          0.155331          0.357662
 Vib (V=0)   14  0.141611D+01          0.151098          0.347915
 Vib (V=0)   15  0.132280D+01          0.121495          0.279752
 Vib (V=0)   16  0.131388D+01          0.118555          0.272984
 Vib (V=0)   17  0.129595D+01          0.112590          0.259247
 Vib (V=0)   18  0.128508D+01          0.108931          0.250822
 Vib (V=0)   19  0.118752D+01          0.074639          0.171864
 Vib (V=0)   20  0.118273D+01          0.072885          0.167824
 Vib (V=0)   21  0.109617D+01          0.039880          0.091827
 Vib (V=0)   22  0.108580D+01          0.035751          0.082320
 Vib (V=0)   23  0.108197D+01          0.034214          0.078781
 Vib (V=0)   24  0.107523D+01          0.031502          0.072536
 Vib (V=0)   25  0.106733D+01          0.028297          0.065157
 Vib (V=0)   26  0.105520D+01          0.023336          0.053733
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.308797D+07          6.489673         14.943024
 
                                                         Ala_RS_Cis_Neu_CuCl
                                                             IR Spectrum
 
     3 3     3333       33333333                                     1111111111111111111111111111                                    
     9 8     6666       22221111                                     8777555555444433332222111100998877766665555533332222211111      
     3 8     9810       54327654                                     1910665420875377207654983187876598074217532088109954198841996542
     9 1     3734       12320617                                     6048722686471887450531222014288731067713156472267249359100604128
 
     X X     XXXX       XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     X X     X                                                       XXX X    X   X     XX  X X        X    X                        
     X X                                                             XX           X     XX  X X        X                             
     X X                                                             XX                  X  X          X                             
                                                                      X                     X                                        
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000712    0.000012550   -0.000012751
      2        6           0.000001077   -0.000000464   -0.000006335
      3        6           0.000000812   -0.000000591   -0.000000500
      4        1           0.000001390   -0.000010899    0.000003088
      5        1          -0.000002563    0.000006617    0.000008146
      6        1           0.000000909    0.000002451   -0.000008422
      7        7           0.000000874   -0.000005806    0.000000093
      8        1           0.000004196   -0.000007454   -0.000016611
      9        1          -0.000001695   -0.000003213    0.000009605
     10        1           0.000004180   -0.000015437    0.000000594
     11        8          -0.000000861    0.000021230   -0.000019546
     12        1          -0.000001192    0.000018370   -0.000017728
     13        8          -0.000000691    0.000015362   -0.000012585
     14       29          -0.000000470    0.000000262   -0.000002429
     15       17           0.000006597   -0.000012484   -0.000025361
     16        6          -0.000001961    0.000008650   -0.000000999
     17        6           0.000002941   -0.000005327    0.000006589
     18        6          -0.000002010   -0.000006024    0.000018523
     19        1          -0.000006230   -0.000000097    0.000026305
     20        1          -0.000000237   -0.000015950    0.000022304
     21        1          -0.000001981   -0.000003625    0.000015234
     22        7          -0.000000396   -0.000009441    0.000004084
     23        1           0.000004674   -0.000011331   -0.000000081
     24        1           0.000000235   -0.000006564    0.000018001
     25        1           0.000000447   -0.000021611    0.000007805
     26        8          -0.000003479    0.000013815   -0.000001951
     27        1          -0.000002703    0.000022305   -0.000008634
     28        8          -0.000001152    0.000014707   -0.000006441
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026305 RMS     0.000010139
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul  1 22:33:15 2021, MaxMem=  4294967296 cpu:        11.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0086\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\01-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RS_Cis_Neu_C
 uCl\\1,2\C,2.7383261591,-0.3302582671,-0.9844470284\C,2.9051597358,0.2
 527552835,0.4059418545\C,4.1187545554,1.155177962,0.5789126717\H,4.124
 4760349,1.546197249,1.5901478885\H,4.0978590878,1.9888694426,-0.116472
 3066\H,5.0495856232,0.610431423,0.4503974077\N,1.6347147327,0.91071661
 02,0.7482936281\H,3.0006622499,-0.6151414799,1.056297351\H,1.669067795
 4,1.8883125304,0.4885296355\H,1.5004481471,0.8869159168,1.7488784608\O
 ,3.7797459041,-0.701940119,-1.6701968769\H,4.6147796836,-0.5165707798,
 -1.235232184\O,1.629937687,-0.501731972,-1.4643925782\Cu,0.101677852,-
 0.0170290879,-0.2381798783\Cl,-0.01919455,-2.0609929745,1.082992681\C,
 -2.3967800358,-0.2086555055,-1.38277403\C,-2.7606017183,0.4490874974,-
 0.0747003635\C,-3.870885872,1.4813278429,-0.2009404419\H,-3.5787292115
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 0613344,0.074135,0.0102414,-0.0355397,0.0770329,0.0412617,0.106118,0.0
 227803,0.0802155,0.0374191,0.0131537,0.0620393,0.0457633,-0.049386,0.0
 370535,-0.074491,-0.0812525,-0.0555907,-0.0240721,-0.0569648,-0.044877
 8,0.035175,-0.0239162,-0.0784913,-0.0119919,0.0966767,-1.0590577,0.159
 5557,-0.0833204,0.1074761,-0.5738916,-0.0788848,-0.0030093,-0.0990869,
 -0.5092434,0.0791185,-0.0163718,-0.049868,-0.012146,-0.0055083,-0.0169
 452,-0.003569,0.0212869,0.0523421,0.2733962,0.0624172,-0.0555651,-0.02
 7308,0.2145121,0.0136438,-0.037947,0.0120859,0.2372353,0.2510416,-0.06
 62979,0.0497225,-0.0609852,0.2657228,-0.0396884,-0.014295,0.0029042,0.
 2568438,-1.259055,-0.1468726,-0.5121814,-0.3509879,-0.5638441,-0.30111
 79,-0.7624917,-0.2557192,-1.0715144,0.3509923,0.0376378,0.0564856,0.06
 37649,0.4508425,0.0288974,0.0959422,0.0239713,0.514328,-2.094188,0.121
 1415,-0.3291836,0.1931217,-0.5847381,-0.1421311,0.0809851,-0.1944117,-
 0.9172578\Polar=184.0816701,-1.4780311,140.2823665,4.0315655,5.8884814
 ,144.8405151\PG=C01 [X(C6H14Cl1Cu1N2O4)]\NImag=0\\1.00251726,0.0128992
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 Everywhere is walking distance if you have the time.
                                    -- Steven Wright
 Job cpu time:       8 days  7 hours 57 minutes 33.7 seconds.
 File lengths (MBytes):  RWF=   1285 Int=      0 D2E=      0 Chk=     30 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul  1 22:33:19 2021.
